3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid

C24H17BrN2O6 — CID 5077084

IUPAC3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H17BrN2O6/c25-17-5-1-3-15(11-17)22(28)27-19(9-14-7-8-20-21(10-14)33-13-32-20)23(29)26-18-6-2-4-16(12-18)24(30)31/h1-12H,13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDEBDJBSSWOEXCO-UHFFFAOYSA-N
MW509.31 g/mol
LogP4.29
Rot. Bonds6

About 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid

3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 5077084) has the molecular formula C24H17BrN2O6 and a molecular weight of 509.31 g/mol. Its IUPAC name is 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID5077084
Molecular FormulaC24H17BrN2O6
Molecular Weight509.31 g/mol
Exact Mass508.03
IUPAC Name3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C24H17BrN2O6/c25-17-5-1-3-15(11-17)22(28)27-19(9-14-7-8-20-21(10-14)33-13-32-20)23(29)26-18-6-2-4-16(12-18)24(30)31/h1-12H,13H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyDEBDJBSSWOEXCO-UHFFFAOYSA-N
XLogP4.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4006375
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
CID 1099847
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid (CID 5077084) is 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DEBDJBSSWOEXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O6/c25-17-5-1-3-15(11-17)22(28)27-19(9-14-7-8-20-21(10-14)33-13-32-20)23(29)26-18-6-2-4-16(12-18)24(30)31/h1-12H,13H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid?
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 509.31 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 5077084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).