(E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

C67H70Cl3N9O14 — CID 172950944

About (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide

(E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 172950944) has the molecular formula C67H70Cl3N9O14 and a molecular weight of 1331.70 g/mol. Its IUPAC name is (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• PubChem CID: 172950944
• Molecular Formula: C67H70Cl3N9O14
• Molecular Weight: 1331.70 g/mol
• Exact Mass: 1329.41
• IUPAC Name: (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CC(N)C(=O)O)c1OC.COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CN(C)Cc2ccccc2)c1OC.COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CN)c1OC
• InChI: InChI=1S/C27H28ClN3O4.C21H22ClN3O6.C19H20ClN3O4/c1-31(18-19-8-5-4-6-9-19)13-7-10-21-14-20(15-25(34-2)26(21)35-3)17-29-30-27(33)22-11-12-24(32)23(28)16-22;1-30-18-9-12(8-13(19(18)31-2)4-3-5-16(23)21(28)29)11-24-25-20(27)14-6-7-17(26)15(22)10-14;1-26-17-9-12(8-13(4-3-7-21)18(17)27-2)11-22-23-19(25)14-5-6-16(24)15(20)10-14/h4-12,14-17,32H,13,18H2,1-3H3,(H,30,33);3-4,6-11,16,26H,5,23H2,1-2H3,(H,25,27)(H,28,29);3-6,8-11,24H,7,21H2,1-2H3,(H,23,25)/b10-7+,29-17+;4-3+,24-11+;4-3+,22-11+
• InChIKey: HDQFNPSWKFFTPF-BATOWREQSA-N
• XLogP: 10.41
• TPSA: 333.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1331.70
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The IUPAC name of (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 172950944) is (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide.

What is the SMILES notation for (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The canonical SMILES for (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CC(N)C(=O)O)c1OC.COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CN(C)Cc2ccccc2)c1OC.COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CN)c1OC.

What is the InChIKey of (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

The InChIKey is HDQFNPSWKFFTPF-BATOWREQSA-N. The full InChI is InChI=1S/C27H28ClN3O4.C21H22ClN3O6.C19H20ClN3O4/c1-31(18-19-8-5-4-6-9-19)13-7-10-21-14-20(15-25(34-2)26(21)35-3)17-29-30-27(33)22-11-12-24(32)23(28)16-22;1-30-18-9-12(8-13(19(18)31-2)4-3-5-16(23)21(28)29)11-24-25-20(27)14-6-7-17(26)15(22)10-14;1-26-17-9-12(8-13(4-3-7-21)18(17)27-2)11-22-23-19(25)14-5-6-16(24)15(20)10-14/h4-12,14-17,32H,13,18H2,1-3H3,(H,30,33);3-4,6-11,16,26H,5,23H2,1-2H3,(H,25,27)(H,28,29);3-6,8-11,24H,7,21H2,1-2H3,(H,23,25)/b10-7+,29-17+;4-3+,24-11+;4-3+,22-11+.

What are the key properties of (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide?

(E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 1331.70 g/mol, XLogP of 10.41, 26 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-enoic acid;N-[(E)-[3-[(E)-3-aminoprop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide;N-[(E)-[3-[(E)-3-[benzyl(methyl)amino]prop-1-enyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 172950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).