4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid

C21H21BrN2O5 — CID 175509776

IUPAC4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(=Cc1cccc(Br)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21BrN2O5/c1-21(2,3)29-20(28)24-17(12-13-5-4-6-15(22)11-13)18(25)23-16-9-7-14(8-10-16)19(26)27/h4-12H,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyDDFJAPFYDWEZKW-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.65
Rot. Bonds5

About 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid

4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid (PubChem CID 175509776) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
PubChem CID175509776
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC(=Cc1cccc(Br)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21BrN2O5/c1-21(2,3)29-20(28)24-17(12-13-5-4-6-15(22)11-13)18(25)23-16-9-7-14(8-10-16)19(26)27/h4-12H,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyDDFJAPFYDWEZKW-UHFFFAOYSA-N
XLogP4.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 102017188
4-[[(2E,4E)-2-[(3-bromobenzoyl)amino]-5-phenylpenta-2,4-dienoyl]amino]benzoic acid
CID 6352024
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094729
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22787855
3-[[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22190939
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787522
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190986
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094730
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid (CID 175509776) is 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid is CC(C)(C)OC(=O)NC(=Cc1cccc(Br)c1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DDFJAPFYDWEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-21(2,3)29-20(28)24-17(12-13-5-4-6-15(22)11-13)18(25)23-16-9-7-14(8-10-16)19(26)27/h4-12H,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid?
4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 461.31 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 175509776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).