N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C27H22ClN3O3 — CID 126046892

IUPACN-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C27H22ClN3O3/c1-3-13-34-26-22(28)14-18(15-25(26)33-2)17-29-31-27(32)21-16-24(19-9-5-4-6-10-19)30-23-12-8-7-11-20(21)23/h3-12,14-17H,1,13H2,2H3,(H,31,32)/b29-17+
InChIKeyYCEACLXKPWKCCH-STBIYBPSSA-N
MW471.94 g/mol
LogP5.89
Rot. Bonds8

About N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126046892) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126046892
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC NameN-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C27H22ClN3O3/c1-3-13-34-26-22(28)14-18(15-25(26)33-2)17-29-31-27(32)21-16-24(19-9-5-4-6-10-19)30-23-12-8-7-11-20(21)23/h3-12,14-17H,1,13H2,2H3,(H,31,32)/b29-17+
InChIKeyYCEACLXKPWKCCH-STBIYBPSSA-N
XLogP5.89
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715
N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126051206
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
2-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126055611
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047213
N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 6873349

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126046892) is N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is C=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is YCEACLXKPWKCCH-STBIYBPSSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c1-3-13-34-26-22(28)14-18(15-25(26)33-2)17-29-31-27(32)21-16-24(19-9-5-4-6-10-19)30-23-12-8-7-11-20(21)23/h3-12,14-17H,1,13H2,2H3,(H,31,32)/b29-17+.
What are the key properties of N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126046892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).