4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

C19H17F2NO4 — CID 170494597

IUPAC4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1cc(F)c(F)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17F2NO4/c20-16-10-14(15(18(23)24)11-17(16)21)8-4-5-9-22-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,22,25)(H,23,24)
InChIKeyREJPSPGINAWETE-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.99
Rot. Bonds7

About 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid

4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (PubChem CID 170494597) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
PubChem CID170494597
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
SMILESO=C(NCCC=Cc1cc(F)c(F)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H17F2NO4/c20-16-10-14(15(18(23)24)11-17(16)21)8-4-5-9-22-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,22,25)(H,23,24)
InChIKeyREJPSPGINAWETE-UHFFFAOYSA-N
XLogP3.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.99
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-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid (CID 170494597) is 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is O=C(NCCC=Cc1cc(F)c(F)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
The InChIKey is REJPSPGINAWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c20-16-10-14(15(18(23)24)11-17(16)21)8-4-5-9-22-19(25)26-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,22,25)(H,23,24).
What are the key properties of 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid?
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid has a molecular weight of 361.34 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid is sourced from PubChem (CID 170494597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).