3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide

C27H27ClN2O4 — CID 59092114

IUPAC3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CCCc2ccccc2)c1OC
InChIInChI=1S/C27H27ClN2O4/c1-33-25-16-20(18-29-30-27(32)22-13-14-24(31)23(28)17-22)15-21(26(25)34-2)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,8-10,12-18,31H,4,7,11H2,1-2H3,(H,30,32)/b12-8+,29-18+
InChIKeyNRDMCUPLFGACOE-PBGAXEDPSA-N
MW478.98 g/mol
LogP5.86
Rot. Bonds10

About 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092114) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
PubChem CID59092114
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CCCc2ccccc2)c1OC
InChIInChI=1S/C27H27ClN2O4/c1-33-25-16-20(18-29-30-27(32)22-13-14-24(31)23(28)17-22)15-21(26(25)34-2)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,8-10,12-18,31H,4,7,11H2,1-2H3,(H,30,32)/b12-8+,29-18+
InChIKeyNRDMCUPLFGACOE-PBGAXEDPSA-N
XLogP5.86
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-chloro-N-[[3,4-dimethoxy-5-(2-pyridin-2-ylethenyl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 54009178
(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
N-[(E)-[3-[(E)-2-(1-aminocyclohexyl)ethenyl]-4,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091872
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
5-[5-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 59092721
5-[5-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]-2,3-dimethoxyphenyl]pent-4-ynoic acid
CID 72514646
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59092449
3-chloro-N-[[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]-4,5-dimethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 72514524
3-chloro-4-hydroxy-N-[[4-(3-phenylprop-1-enyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72513914
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
3-chloro-4-hydroxy-N-[(E)-[3-[(E)-3-phenylprop-1-enyl]phenyl]methylideneamino]benzamide
CID 59092689
3-chloro-4-hydroxy-N-[[3-(3-phenylprop-1-enyl)phenyl]methylideneamino]benzamide
CID 72514621

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide (CID 59092114) is 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(/C=C/CCCc2ccccc2)c1OC.
What is the InChIKey of 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is NRDMCUPLFGACOE-PBGAXEDPSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-33-25-16-20(18-29-30-27(32)22-13-14-24(31)23(28)17-22)15-21(26(25)34-2)12-8-4-7-11-19-9-5-3-6-10-19/h3,5-6,8-10,12-18,31H,4,7,11H2,1-2H3,(H,30,32)/b12-8+,29-18+.
What are the key properties of 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 478.98 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[3,4-dimethoxy-5-[(E)-5-phenylpent-1-enyl]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).