4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide

C30H26ClN5O4 — CID 71473029

IUPAC4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2Nc2cc(Cl)ccc2C(=O)N/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H26ClN5O4/c1-39-23-12-7-20(8-13-23)18-32-35-29(37)25-5-3-4-6-27(25)34-28-17-22(31)11-16-26(28)30(38)36-33-19-21-9-14-24(40-2)15-10-21/h3-19,34H,1-2H3,(H,35,37)(H,36,38)/b32-18+,33-19+
InChIKeyTZQWMMXZQQPQJZ-XYHIKERESA-N
MW556.02 g/mol
LogP5.63
Rot. Bonds10

About 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide

4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide (PubChem CID 71473029) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
PubChem CID71473029
Molecular FormulaC30H26ClN5O4
Molecular Weight556.02 g/mol
Exact Mass555.17
IUPAC Name4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2Nc2cc(Cl)ccc2C(=O)N/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H26ClN5O4/c1-39-23-12-7-20(8-13-23)18-32-35-29(37)25-5-3-4-6-27(25)34-28-17-22(31)11-16-26(28)30(38)36-33-19-21-9-14-24(40-2)15-10-21/h3-19,34H,1-2H3,(H,35,37)(H,36,38)/b32-18+,33-19+
InChIKeyTZQWMMXZQQPQJZ-XYHIKERESA-N
XLogP5.63
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
2-[(4-chlorophenyl)methoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6901788
2-methoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6861691
2-iodo-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 5379610
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]-2-methoxybenzamide
CID 6894279
2,4-dichloro-N-[(E)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 94833155
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
N-[(Z)-benzylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396389
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide (CID 71473029) is 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2Nc2cc(Cl)ccc2C(=O)N/N=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
The InChIKey is TZQWMMXZQQPQJZ-XYHIKERESA-N. The full InChI is InChI=1S/C30H26ClN5O4/c1-39-23-12-7-20(8-13-23)18-32-35-29(37)25-5-3-4-6-27(25)34-28-17-22(31)11-16-26(28)30(38)36-33-19-21-9-14-24(40-2)15-10-21/h3-19,34H,1-2H3,(H,35,37)(H,36,38)/b32-18+,33-19+.
What are the key properties of 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide?
4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide has a molecular weight of 556.02 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[2-[[(E)-(4-methoxyphenyl)methylideneamino]carbamoyl]anilino]benzamide is sourced from PubChem (CID 71473029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).