methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate

C17H16ClNO5 — CID 46485057

IUPACmethyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c1
InChIInChI=1S/C17H16ClNO5/c1-22-14-9-13(15(23-2)8-12(14)18)19-16(20)10-5-4-6-11(7-10)17(21)24-3/h4-9H,1-3H3,(H,19,20)
InChIKeyWHMBALSBAKVKBP-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate

methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate (PubChem CID 46485057) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
PubChem CID46485057
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Namemethyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c1
InChIInChI=1S/C17H16ClNO5/c1-22-14-9-13(15(23-2)8-12(14)18)19-16(20)10-5-4-6-11(7-10)17(21)24-3/h4-9H,1-3H3,(H,19,20)
InChIKeyWHMBALSBAKVKBP-UHFFFAOYSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-fluorobenzamide
CID 4060765
N-(4-chloro-2,5-dimethoxyphenyl)-3-(methylsulfanylmethyl)benzamide
CID 9162789
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918553
1-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050654
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27006763
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007406
N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
N-(4-chloro-2,5-dimethoxyphenyl)thiophene-3-carboxamide
CID 17401848
N-(5-chloro-2,4-dimethoxyphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 36542869

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate (CID 46485057) is methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c1.
What is the InChIKey of methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate?
The InChIKey is WHMBALSBAKVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-22-14-9-13(15(23-2)8-12(14)18)19-16(20)10-5-4-6-11(7-10)17(21)24-3/h4-9H,1-3H3,(H,19,20).
What are the key properties of methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate?
methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate has a molecular weight of 349.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate is sourced from PubChem (CID 46485057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).