4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide

C30H26Cl2N2O4 — CID 67252370

IUPAC4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(CCl)cc4)c(OC)c3)cc2)ccc1CCl
InChIInChI=1S/C30H26Cl2N2O4/c1-37-27-16-23(7-8-24(27)18-32)30(36)33-25-12-9-20(10-13-25)22-11-14-26(28(15-22)38-2)34-29(35)21-5-3-19(17-31)4-6-21/h3-16H,17-18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyLNDNHQUWFOQCDG-UHFFFAOYSA-N
MW549.45 g/mol
LogP7.35
Rot. Bonds9

About 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide

4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide (PubChem CID 67252370) has the molecular formula C30H26Cl2N2O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide
PubChem CID67252370
Molecular FormulaC30H26Cl2N2O4
Molecular Weight549.45 g/mol
Exact Mass548.13
IUPAC Name4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(CCl)cc4)c(OC)c3)cc2)ccc1CCl
InChIInChI=1S/C30H26Cl2N2O4/c1-37-27-16-23(7-8-24(27)18-32)30(36)33-25-12-9-20(10-13-25)22-11-14-26(28(15-22)38-2)34-29(35)21-5-3-19(17-31)4-6-21/h3-16H,17-18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyLNDNHQUWFOQCDG-UHFFFAOYSA-N
XLogP7.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)phenyl]-4-fluoro-3-methoxybenzamide
CID 114299823
N-[4-(chloromethyl)phenyl]-3-hydroxy-4-methoxybenzamide
CID 114299769
4-(chloromethyl)-N-[4-[[4-(chloromethyl)benzoyl]amino]-3-methylphenyl]benzamide
CID 67251847
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-4-phenylbenzamide
CID 26522657
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-dimethylbenzamide
CID 4537878
4-(benzenesulfonamido)-N-[4-[4-[[4-(benzenesulfonamido)benzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 121043668
4-[[4-(chloromethyl)benzoyl]amino]benzoic acid
CID 61251560
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-(2,4-dimethoxyphenyl)-4-phenylbenzamide
CID 602380
N-[4-(hydroxymethyl)phenyl]-3-methoxy-4-methylbenzamide
CID 64793166

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide?
The IUPAC name of 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide (CID 67252370) is 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide?
The canonical SMILES for 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide is COc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(CCl)cc4)c(OC)c3)cc2)ccc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide?
The InChIKey is LNDNHQUWFOQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4/c1-37-27-16-23(7-8-24(27)18-32)30(36)33-25-12-9-20(10-13-25)22-11-14-26(28(15-22)38-2)34-29(35)21-5-3-19(17-31)4-6-21/h3-16H,17-18H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide?
4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide has a molecular weight of 549.45 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[4-[4-[[4-(chloromethyl)benzoyl]amino]-3-methoxyphenyl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 67252370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).