4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile

C29H26Cl2N4O3 — CID 10076212

IUPAC4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(/C(C)=N\OCc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cnc2cc1OC(C)C
InChIInChI=1S/C29H26Cl2N4O3/c1-17(2)38-28-13-26-23(12-27(28)36-4)29(21(14-32)15-33-26)34-22-8-6-20(7-9-22)18(3)35-37-16-19-5-10-24(30)25(31)11-19/h5-13,15,17H,16H2,1-4H3,(H,33,34)/b35-18-
InChIKeyNHONDSJWKUFULL-AEUUOICLSA-N
MW549.46 g/mol
LogP7.89
Rot. Bonds9

About 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile

4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 10076212) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID10076212
Molecular FormulaC29H26Cl2N4O3
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(/C(C)=N\OCc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cnc2cc1OC(C)C
InChIInChI=1S/C29H26Cl2N4O3/c1-17(2)38-28-13-26-23(12-27(28)36-4)29(21(14-32)15-33-26)34-22-8-6-20(7-9-22)18(3)35-37-16-19-5-10-24(30)25(31)11-19/h5-13,15,17H,16H2,1-4H3,(H,33,34)/b35-18-
InChIKeyNHONDSJWKUFULL-AEUUOICLSA-N
XLogP7.89
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.46
LogP ≤ 57.89
H-Bond Donors ≤ 51
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

6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile
CID 142929580
4-(4-acetylanilino)-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 91320455
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
CID 10136640
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile (CID 10076212) is 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(/C(C)=N\OCc4ccc(Cl)c(Cl)c4)cc3)c(C#N)cnc2cc1OC(C)C.
What is the InChIKey of 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is NHONDSJWKUFULL-AEUUOICLSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c1-17(2)38-28-13-26-23(12-27(28)36-4)29(21(14-32)15-33-26)34-22-8-6-20(7-9-22)18(3)35-37-16-19-5-10-24(30)25(31)11-19/h5-13,15,17H,16H2,1-4H3,(H,33,34)/b35-18-.
What are the key properties of 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile?
4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 549.46 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 10076212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).