3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C20H14BrClN2O6 — CID 3266513

IUPAC3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C20H14BrClN2O6/c1-29-17(25)10-30-18-15(21)6-11(7-16(18)22)5-13(9-23)19(26)24-14-4-2-3-12(8-14)20(27)28/h2-8H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyRGPKIOGFTPDJAQ-UHFFFAOYSA-N
MW493.70 g/mol
LogP3.90
Rot. Bonds7

About 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 3266513) has the molecular formula C20H14BrClN2O6 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID3266513
Molecular FormulaC20H14BrClN2O6
Molecular Weight493.70 g/mol
Exact Mass491.97
IUPAC Name3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C20H14BrClN2O6/c1-29-17(25)10-30-18-15(21)6-11(7-16(18)22)5-13(9-23)19(26)24-14-4-2-3-12(8-14)20(27)28/h2-8H,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyRGPKIOGFTPDJAQ-UHFFFAOYSA-N
XLogP3.90
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126382405
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126250202
2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126273595
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113
ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 124534549
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 3266513) is 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is COC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is RGPKIOGFTPDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O6/c1-29-17(25)10-30-18-15(21)6-11(7-16(18)22)5-13(9-23)19(26)24-14-4-2-3-12(8-14)20(27)28/h2-8H,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 493.70 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3266513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).