N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C26H17Cl2N3O2 — CID 126046154

IUPACN-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H17Cl2N3O2/c1-2-12-33-25-18(13-19(27)14-22(25)28)16-29-31-26(32)21-15-24(17-8-4-3-5-9-17)30-23-11-7-6-10-20(21)23/h1,3-11,13-16H,12H2,(H,31,32)/b29-16-
InChIKeyRXXCYWQWMHMDSQ-MWLSYYOVSA-N
MW474.35 g/mol
LogP5.98
Rot. Bonds6

About N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126046154) has the molecular formula C26H17Cl2N3O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126046154
Molecular FormulaC26H17Cl2N3O2
Molecular Weight474.35 g/mol
Exact Mass473.07
IUPAC NameN-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H17Cl2N3O2/c1-2-12-33-25-18(13-19(27)14-22(25)28)16-29-31-26(32)21-15-24(17-8-4-3-5-9-17)30-23-11-7-6-10-20(21)23/h1,3-11,13-16H,12H2,(H,31,32)/b29-16-
InChIKeyRXXCYWQWMHMDSQ-MWLSYYOVSA-N
XLogP5.98
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036718
N-[(Z)-(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037928
N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056987
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
2-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126055611
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6008188
N-[(Z)-[3,5-dibromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043013
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577415
N-[(Z)-[5-bromo-2-[(3-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056455
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126046154) is N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is C#CCOc1c(Cl)cc(Cl)cc1/C=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is RXXCYWQWMHMDSQ-MWLSYYOVSA-N. The full InChI is InChI=1S/C26H17Cl2N3O2/c1-2-12-33-25-18(13-19(27)14-22(25)28)16-29-31-26(32)21-15-24(17-8-4-3-5-9-17)30-23-11-7-6-10-20(21)23/h1,3-11,13-16H,12H2,(H,31,32)/b29-16-.
What are the key properties of N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 474.35 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dichloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126046154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).