4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid

C23H15BrClNO7S — CID 52944627

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrClNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
InChIKeyYDUITYVCCZLBSC-CIAFOILYSA-N
MW564.80 g/mol
LogP5.55
Rot. Bonds8

About 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid (PubChem CID 52944627) has the molecular formula C23H15BrClNO7S and a molecular weight of 564.80 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
PubChem CID52944627
Molecular FormulaC23H15BrClNO7S
Molecular Weight564.80 g/mol
Exact Mass562.94
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrClNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
InChIKeyYDUITYVCCZLBSC-CIAFOILYSA-N
XLogP5.55
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68542482
(E)-2-benzylsulfonyl-1,3-bis(4-bromophenyl)prop-2-en-1-one
CID 57396861
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid (CID 52944627) is 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S(=O)(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is YDUITYVCCZLBSC-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrClNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 564.80 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).