4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one

C24H17BrCl2O4 — CID 58913126

IUPAC4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(Cc2ccc(OCCBr)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H17BrCl2O4/c25-9-10-30-17-5-1-14(2-6-17)11-20-18-8-4-16(28)13-22(18)31-24(29)23(20)19-7-3-15(26)12-21(19)27/h1-8,12-13,28H,9-11H2
InChIKeyIHCNDZYFNDISNX-UHFFFAOYSA-N
MW520.21 g/mol
LogP6.84
Rot. Bonds6

About 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one

4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one (PubChem CID 58913126) has the molecular formula C24H17BrCl2O4 and a molecular weight of 520.21 g/mol. Its IUPAC name is 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one
PubChem CID58913126
Molecular FormulaC24H17BrCl2O4
Molecular Weight520.21 g/mol
Exact Mass517.97
IUPAC Name4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2c(Cc2ccc(OCCBr)cc2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H17BrCl2O4/c25-9-10-30-17-5-1-14(2-6-17)11-20-18-8-4-16(28)13-22(18)31-24(29)23(20)19-7-3-15(26)12-21(19)27/h1-8,12-13,28H,9-11H2
InChIKeyIHCNDZYFNDISNX-UHFFFAOYSA-N
XLogP6.84
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one?
The IUPAC name of 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one (CID 58913126) is 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one is O=c1oc2cc(O)ccc2c(Cc2ccc(OCCBr)cc2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one?
The InChIKey is IHCNDZYFNDISNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2O4/c25-9-10-30-17-5-1-14(2-6-17)11-20-18-8-4-16(28)13-22(18)31-24(29)23(20)19-7-3-15(26)12-21(19)27/h1-8,12-13,28H,9-11H2.
What are the key properties of 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one?
4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one has a molecular weight of 520.21 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bromoethoxy)phenyl]methyl]-3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one is sourced from PubChem (CID 58913126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).