2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid

C17H12ClF2NO5 — CID 70193651

IUPAC2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C17H12ClF2NO5/c1-25-8-15(17(23)24)26-14-3-2-9(18)4-13(14)16(22)21-12-6-10(19)5-11(20)7-12/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyZNHNFSISZLFIAH-UHFFFAOYSA-N
MW383.73 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid

2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid (PubChem CID 70193651) has the molecular formula C17H12ClF2NO5 and a molecular weight of 383.73 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
PubChem CID70193651
Molecular FormulaC17H12ClF2NO5
Molecular Weight383.73 g/mol
Exact Mass383.04
IUPAC Name2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C17H12ClF2NO5/c1-25-8-15(17(23)24)26-14-3-2-9(18)4-13(14)16(22)21-12-6-10(19)5-11(20)7-12/h2-8H,1H3,(H,21,22)(H,23,24)
InChIKeyZNHNFSISZLFIAH-UHFFFAOYSA-N
XLogP3.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
CID 70193189
[4-chloro-2-[(4-fluorophenyl)carbamoyl]phenyl] N,N-dimethylcarbamate
CID 118707131
2-amino-4-chloro-N-(3,5-difluorophenyl)benzamide
CID 16783519
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
CID 54127398
5-chloro-2-fluoro-N-(4-methoxy-3-methylphenyl)benzamide
CID 61073474
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
4-bromo-N-(3-chloro-5-fluorophenyl)-2-fluorobenzamide
CID 103774690
5-chloro-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethoxy]-N-phenylbenzamide
CID 24619082
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid (CID 70193651) is 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid is COC=C(Oc1ccc(Cl)cc1C(=O)Nc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The InChIKey is ZNHNFSISZLFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO5/c1-25-8-15(17(23)24)26-14-3-2-9(18)4-13(14)16(22)21-12-6-10(19)5-11(20)7-12/h2-8H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid has a molecular weight of 383.73 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 70193651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).