4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C19H19NO5 — CID 169472191

IUPAC4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-17-10-9-16(18(21)22)12-15(17)8-5-11-20-19(23)25-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyMGVNGSXIRMPKLN-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.33
Rot. Bonds7

About 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169472191) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169472191
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5/c1-24-17-10-9-16(18(21)22)12-15(17)8-5-11-20-19(23)25-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyMGVNGSXIRMPKLN-UHFFFAOYSA-N
XLogP3.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
CID 169472537
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169472900
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]carbamate
CID 169471883

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169472191) is 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is COc1ccc(C(=O)O)cc1C=CCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is MGVNGSXIRMPKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-17-10-9-16(18(21)22)12-15(17)8-5-11-20-19(23)25-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 341.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169472191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).