4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one

C34H26Br2O3S2 — CID 143080756

IUPAC4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one
SMILESC=C/C=C\C=C(/CBr)CSc1c(CC2=C(Sc3ccc(Br)cc3)c3ccccc3CC2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H26Br2O3S2/c1-2-3-4-9-22(20-35)21-40-32-27-12-7-8-13-31(27)39-34(38)29(32)19-28-30(37)18-23-10-5-6-11-26(23)33(28)41-25-16-14-24(36)15-17-25/h2-17H,1,18-21H2/b4-3-,22-9+
InChIKeyJCOLKXSVAACAGN-KJHWUBDXSA-N
MW706.52 g/mol
LogP9.58
Rot. Bonds10

About 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one

4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one (PubChem CID 143080756) has the molecular formula C34H26Br2O3S2 and a molecular weight of 706.52 g/mol. Its IUPAC name is 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one
PubChem CID143080756
Molecular FormulaC34H26Br2O3S2
Molecular Weight706.52 g/mol
Exact Mass703.97
IUPAC Name4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one
SMILESC=C/C=C\C=C(/CBr)CSc1c(CC2=C(Sc3ccc(Br)cc3)c3ccccc3CC2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H26Br2O3S2/c1-2-3-4-9-22(20-35)21-40-32-27-12-7-8-13-31(27)39-34(38)29(32)19-28-30(37)18-23-10-5-6-11-26(23)33(28)41-25-16-14-24(36)15-17-25/h2-17H,1,18-21H2/b4-3-,22-9+
InChIKeyJCOLKXSVAACAGN-KJHWUBDXSA-N
XLogP9.58
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.52
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one?
The IUPAC name of 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one (CID 143080756) is 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one?
The canonical SMILES for 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one is C=C/C=C\C=C(/CBr)CSc1c(CC2=C(Sc3ccc(Br)cc3)c3ccccc3CC2=O)c(=O)oc2ccccc12.
What is the InChIKey of 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one?
The InChIKey is JCOLKXSVAACAGN-KJHWUBDXSA-N. The full InChI is InChI=1S/C34H26Br2O3S2/c1-2-3-4-9-22(20-35)21-40-32-27-12-7-8-13-31(27)39-34(38)29(32)19-28-30(37)18-23-10-5-6-11-26(23)33(28)41-25-16-14-24(36)15-17-25/h2-17H,1,18-21H2/b4-3-,22-9+.
What are the key properties of 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one?
4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one has a molecular weight of 706.52 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one is sourced from PubChem (CID 143080756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).