N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride

C28H28Cl2N2O6 — CID 158174287

IUPACN-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1OC.COc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C19H19ClN2O3.C9H9ClO3/c1-19(2,11-21)14-7-6-13(10-15(14)20)22-18(23)12-5-8-16(24-3)17(9-12)25-4;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h5-10H,1-4H3,(H,22,23);3-5H,1-2H3
InChIKeyFXUYLHIEECMUMH-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.49
Rot. Bonds8

About N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride

N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride (PubChem CID 158174287) has the molecular formula C28H28Cl2N2O6 and a molecular weight of 559.45 g/mol. Its IUPAC name is N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride.

Molecular Properties

Compound NameN-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride
PubChem CID158174287
Molecular FormulaC28H28Cl2N2O6
Molecular Weight559.45 g/mol
Exact Mass558.13
IUPAC NameN-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride
SMILESCOc1ccc(C(=O)Cl)cc1OC.COc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C19H19ClN2O3.C9H9ClO3/c1-19(2,11-21)14-7-6-13(10-15(14)20)22-18(23)12-5-8-16(24-3)17(9-12)25-4;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h5-10H,1-4H3,(H,22,23);3-5H,1-2H3
InChIKeyFXUYLHIEECMUMH-UHFFFAOYSA-N
XLogP6.49
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-cyanopropan-2-yl)-3-pyridin-4-ylphenyl]-3,4-dimethoxybenzamide
CID 67546787
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-[4-(1-amino-2-methylpropan-2-yl)phenyl]-3,4-dimethoxybenzamide;N-[4-(2-cyanopropan-2-yl)-3-ethylphenyl]-3,4-dimethoxybenzamide
CID 69044116
N-[2-[2-chloro-4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl]-1H-indazole-3-carboxamide;N-[3,5-dichloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 161116997
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-(3,4-dichlorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2223889
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
N-[2-[2-chloro-4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl]-1H-indazole-3-carboxamide
CID 25103426
2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile
CID 58298512
N-[4-[1-[4-(2-cyanopropan-2-yl)-3-(1-methylpyrazol-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 69089958
N-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 2185661
N-(4-chloro-3-cyanophenyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 55758526

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride?
The IUPAC name of N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride (CID 158174287) is N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride.
What is the SMILES notation for N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride?
The canonical SMILES for N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride is COc1ccc(C(=O)Cl)cc1OC.COc1ccc(C(=O)Nc2ccc(C(C)(C)C#N)c(Cl)c2)cc1OC.
What is the InChIKey of N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride?
The InChIKey is FXUYLHIEECMUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3.C9H9ClO3/c1-19(2,11-21)14-7-6-13(10-15(14)20)22-18(23)12-5-8-16(24-3)17(9-12)25-4;1-12-7-4-3-6(9(10)11)5-8(7)13-2/h5-10H,1-4H3,(H,22,23);3-5H,1-2H3.
What are the key properties of N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride?
N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride has a molecular weight of 559.45 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-cyanopropan-2-yl)phenyl]-3,4-dimethoxybenzamide;3,4-dimethoxybenzoyl chloride is sourced from PubChem (CID 158174287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).