N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C22H18Cl2N2O4 — CID 137160378

IUPACN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20-11-16(7-8-19(20)30-13-14-5-3-2-4-6-14)22(28)26-25-12-15-9-17(23)21(27)18(24)10-15/h2-12,27H,13H2,1H3,(H,26,28)/b25-12+
InChIKeyOGHBQTOBRQYZRX-BRJLIKDPSA-N
MW445.30 g/mol
LogP5.05
Rot. Bonds7

About N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 137160378) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID137160378
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20-11-16(7-8-19(20)30-13-14-5-3-2-4-6-14)22(28)26-25-12-15-9-17(23)21(27)18(24)10-15/h2-12,27H,13H2,1H3,(H,26,28)/b25-12+
InChIKeyOGHBQTOBRQYZRX-BRJLIKDPSA-N
XLogP5.05
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318209
N-[(E)-[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320496
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328674
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 135747933

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 137160378) is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is OGHBQTOBRQYZRX-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-29-20-11-16(7-8-19(20)30-13-14-5-3-2-4-6-14)22(28)26-25-12-15-9-17(23)21(27)18(24)10-15/h2-12,27H,13H2,1H3,(H,26,28)/b25-12+.
What are the key properties of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 445.30 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 137160378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).