3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid

C17H13F2NO4 — CID 69131840

IUPAC3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(O)C=C(NC(=O)OCc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)(H,21,22)
InChIKeyREHAUQBJPRVDCK-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.32
Rot. Bonds5

About 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid

3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 69131840) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID69131840
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(O)C=C(NC(=O)OCc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)(H,21,22)
InChIKeyREHAUQBJPRVDCK-UHFFFAOYSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(z)-2-Benzyloxycarbonylamino-3-(2-fluorophenyl)propenoic acid
CID 68605794
benzyl N-[(Z)-1-(4-fluorophenyl)-3-oxohept-1-enyl]carbamate
CID 71620018
benzyl N-[(Z)-1-(2-fluorophenyl)-3-oxohept-1-enyl]carbamate
CID 71620201
benzyl N-(1-phenylethenyl)carbamate
CID 12003187
benzyl N-[(Z)-1-phenylbut-1-enyl]carbamate
CID 58839422
benzyl N-[3,5-difluoro-4-[(E)-3-hydroxyprop-1-enyl]phenyl]carbamate
CID 58978109
(Z)-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68605321
(E)-3-(3,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68605325
3-(3,5-Difluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68605329
(E)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68605798
3-(2-Fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68605801
(Z)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68606548

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 69131840) is 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid is O=C(O)C=C(NC(=O)OCc1ccccc1)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is REHAUQBJPRVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)(H,21,22).
What are the key properties of 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid?
3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 333.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 69131840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).