5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid

C19H15ClFNO3 — CID 67175470

IUPAC5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(C=Cc2ccc(F)c(Cl)c2)ccc1NC(=O)C1CC1
InChIInChI=1S/C19H15ClFNO3/c20-15-10-12(3-7-16(15)21)2-1-11-4-8-17(14(9-11)19(24)25)22-18(23)13-5-6-13/h1-4,7-10,13H,5-6H2,(H,22,23)(H,24,25)
InChIKeyGVDWHWWDVNWSGA-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.70
Rot. Bonds5

About 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid

5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 67175470) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID67175470
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Name5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(C=Cc2ccc(F)c(Cl)c2)ccc1NC(=O)C1CC1
InChIInChI=1S/C19H15ClFNO3/c20-15-10-12(3-7-16(15)21)2-1-11-4-8-17(14(9-11)19(24)25)22-18(23)13-5-6-13/h1-4,7-10,13H,5-6H2,(H,22,23)(H,24,25)
InChIKeyGVDWHWWDVNWSGA-UHFFFAOYSA-N
XLogP4.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
2-amino-5-hydroxybenzoic acid;2-(cyclopropanecarbonylamino)-5-hydroxybenzoic acid
CID 159148469
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
(3S)-N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083384
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-(4-chloro-2-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26410092
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
4-amino-N-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 54928746
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
1-N,4-N-bis(2,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 26722049
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzoic acid
CID 79511933

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid (CID 67175470) is 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid is O=C(O)c1cc(C=Cc2ccc(F)c(Cl)c2)ccc1NC(=O)C1CC1.
What is the InChIKey of 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is GVDWHWWDVNWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c20-15-10-12(3-7-16(15)21)2-1-11-4-8-17(14(9-11)19(24)25)22-18(23)13-5-6-13/h1-4,7-10,13H,5-6H2,(H,22,23)(H,24,25).
What are the key properties of 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid?
5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 359.78 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluorophenyl)ethenyl]-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 67175470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).