2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid

C20H20FNO4 — CID 170494554

IUPAC2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C20H20FNO4/c21-18-10-9-15(12-17(18)13-19(23)24)6-4-5-11-22-20(25)26-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24)
InChIKeyFOYKCYTXCQHDOK-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.78
Rot. Bonds8

About 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid

2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid (PubChem CID 170494554) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
PubChem CID170494554
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C20H20FNO4/c21-18-10-9-15(12-17(18)13-19(23)24)6-4-5-11-22-20(25)26-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24)
InChIKeyFOYKCYTXCQHDOK-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid (CID 170494554) is 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid is O=C(O)Cc1cc(C=CCCNC(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The InChIKey is FOYKCYTXCQHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-18-10-9-15(12-17(18)13-19(23)24)6-4-5-11-22-20(25)26-14-16-7-2-1-3-8-16/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24).
What are the key properties of 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid has a molecular weight of 357.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 170494554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).