4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide

C31H36Cl2N2O4 — CID 18839362

IUPAC4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
SMILESCCCCCCCCCOc1ccc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C31H36Cl2N2O4/c1-3-4-5-6-7-8-9-20-39-27-19-14-24(21-28(27)38-2)29(34-30(36)22-10-15-25(32)16-11-22)35-31(37)23-12-17-26(33)18-13-23/h10-19,21,29H,3-9,20H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyCWIJUFKBURNXFD-UHFFFAOYSA-N
MW571.55 g/mol
LogP7.99
Rot. Bonds15

About 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide

4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide (PubChem CID 18839362) has the molecular formula C31H36Cl2N2O4 and a molecular weight of 571.55 g/mol. Its IUPAC name is 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
PubChem CID18839362
Molecular FormulaC31H36Cl2N2O4
Molecular Weight571.55 g/mol
Exact Mass570.21
IUPAC Name4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
SMILESCCCCCCCCCOc1ccc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C31H36Cl2N2O4/c1-3-4-5-6-7-8-9-20-39-27-19-14-24(21-28(27)38-2)29(34-30(36)22-10-15-25(32)16-11-22)35-31(37)23-12-17-26(33)18-13-23/h10-19,21,29H,3-9,20H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyCWIJUFKBURNXFD-UHFFFAOYSA-N
XLogP7.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
N-[(3-methoxy-4-pentoxyphenyl)-[(3-methylbenzoyl)amino]methyl]-3-methylbenzamide
CID 5245031
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 4512108

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide (CID 18839362) is 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide is CCCCCCCCCOc1ccc(C(NC(=O)c2ccc(Cl)cc2)NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide?
The InChIKey is CWIJUFKBURNXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O4/c1-3-4-5-6-7-8-9-20-39-27-19-14-24(21-28(27)38-2)29(34-30(36)22-10-15-25(32)16-11-22)35-31(37)23-12-17-26(33)18-13-23/h10-19,21,29H,3-9,20H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide?
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide has a molecular weight of 571.55 g/mol, XLogP of 7.99, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide is sourced from PubChem (CID 18839362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).