5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C18H16ClNO4 — CID 169471866

IUPAC5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1ccc(Cl)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-15-9-8-14(16(11-15)17(21)22)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,23)(H,21,22)
InChIKeyJJPNXNTUTZFDHD-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.98
Rot. Bonds6

About 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169471866) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169471866
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1ccc(Cl)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-15-9-8-14(16(11-15)17(21)22)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,23)(H,21,22)
InChIKeyJJPNXNTUTZFDHD-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471850
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
2-amino-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472046
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471693
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
CID 169471267
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169471866) is 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is O=C(NCC=Cc1ccc(Cl)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is JJPNXNTUTZFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-15-9-8-14(16(11-15)17(21)22)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,23)(H,21,22).
What are the key properties of 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 345.78 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169471866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).