2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid

C19H18FNO4 — CID 169472126

IUPAC2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C19H18FNO4/c20-17-11-15(12-18(22)23)8-9-16(17)7-4-10-21-19(24)25-13-14-5-2-1-3-6-14/h1-9,11H,10,12-13H2,(H,21,24)(H,22,23)
InChIKeyRTRMHYABXCONLF-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.39
Rot. Bonds7

About 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid

2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid (PubChem CID 169472126) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
PubChem CID169472126
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)c(F)c1
InChIInChI=1S/C19H18FNO4/c20-17-11-15(12-18(22)23)8-9-16(17)7-4-10-21-19(24)25-13-14-5-2-1-3-6-14/h1-9,11H,10,12-13H2,(H,21,24)(H,22,23)
InChIKeyRTRMHYABXCONLF-UHFFFAOYSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468012
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471475
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid (CID 169472126) is 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid is O=C(O)Cc1ccc(C=CCNC(=O)OCc2ccccc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid?
The InChIKey is RTRMHYABXCONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-17-11-15(12-18(22)23)8-9-16(17)7-4-10-21-19(24)25-13-14-5-2-1-3-6-14/h1-9,11H,10,12-13H2,(H,21,24)(H,22,23).
What are the key properties of 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid?
2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid has a molecular weight of 343.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 169472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).