(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid

C30H16Br2Cl4O4S — CID 87973992

IUPAC(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccccc2Br)cc(Sc2cc(-c3ccccc3Br)c(/C=C/C(=O)O)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C30H16Br2Cl4O4S/c31-21-7-3-1-5-15(21)19-13-23(29(35)27(33)17(19)9-11-25(37)38)41-24-14-20(16-6-2-4-8-22(16)32)18(10-12-26(39)40)28(34)30(24)36/h1-14H,(H,37,38)(H,39,40)/b11-9+,12-10+
InChIKeyCYEYOQALNVNNTN-WGDLNXRISA-N
MW774.14 g/mol
LogP11.51
Rot. Bonds8

About (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid

(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid (PubChem CID 87973992) has the molecular formula C30H16Br2Cl4O4S and a molecular weight of 774.14 g/mol. Its IUPAC name is (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
PubChem CID87973992
Molecular FormulaC30H16Br2Cl4O4S
Molecular Weight774.14 g/mol
Exact Mass769.79
IUPAC Name(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(-c2ccccc2Br)cc(Sc2cc(-c3ccccc3Br)c(/C=C/C(=O)O)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C30H16Br2Cl4O4S/c31-21-7-3-1-5-15(21)19-13-23(29(35)27(33)17(19)9-11-25(37)38)41-24-14-20(16-6-2-4-8-22(16)32)18(10-12-26(39)40)28(34)30(24)36/h1-14H,(H,37,38)(H,39,40)/b11-9+,12-10+
InChIKeyCYEYOQALNVNNTN-WGDLNXRISA-N
XLogP11.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.14
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82308815
(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
CID 175232867
3-[2-(2-bromophenyl)-4-[3-(2-bromophenyl)-2-chloro-4-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl]sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 54224917
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
(E)-3-[2-chloro-3-(2,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118803820
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
CID 57107481
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid (CID 87973992) is (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(-c2ccccc2Br)cc(Sc2cc(-c3ccccc3Br)c(/C=C/C(=O)O)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
The InChIKey is CYEYOQALNVNNTN-WGDLNXRISA-N. The full InChI is InChI=1S/C30H16Br2Cl4O4S/c31-21-7-3-1-5-15(21)19-13-23(29(35)27(33)17(19)9-11-25(37)38)41-24-14-20(16-6-2-4-8-22(16)32)18(10-12-26(39)40)28(34)30(24)36/h1-14H,(H,37,38)(H,39,40)/b11-9+,12-10+.
What are the key properties of (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid?
(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid has a molecular weight of 774.14 g/mol, XLogP of 11.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 87973992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).