3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one

C28H25ClO3 — CID 69248491

IUPAC3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one
SMILESCC=Cc1c(OCc2ccccc2)ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc12
InChIInChI=1S/C28H25ClO3/c1-4-8-22-24(31-17-19-9-6-5-7-10-19)16-15-23-26(30)25(20-11-13-21(29)14-12-20)27(18(2)3)32-28(22)23/h4-16,18H,17H2,1-3H3
InChIKeyJEMSMFNYRMCDAV-UHFFFAOYSA-N
MW444.96 g/mol
LogP7.85
Rot. Bonds6

About 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one

3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one (PubChem CID 69248491) has the molecular formula C28H25ClO3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one
PubChem CID69248491
Molecular FormulaC28H25ClO3
Molecular Weight444.96 g/mol
Exact Mass444.15
IUPAC Name3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one
SMILESCC=Cc1c(OCc2ccccc2)ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc12
InChIInChI=1S/C28H25ClO3/c1-4-8-22-24(31-17-19-9-6-5-7-10-19)16-15-23-26(30)25(20-11-13-21(29)14-12-20)27(18(2)3)32-28(22)23/h4-16,18H,17H2,1-3H3
InChIKeyJEMSMFNYRMCDAV-UHFFFAOYSA-N
XLogP7.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one (CID 69248491) is 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one is CC=Cc1c(OCc2ccccc2)ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(C)C)oc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one?
The InChIKey is JEMSMFNYRMCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClO3/c1-4-8-22-24(31-17-19-9-6-5-7-10-19)16-15-23-26(30)25(20-11-13-21(29)14-12-20)27(18(2)3)32-28(22)23/h4-16,18H,17H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one?
3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one has a molecular weight of 444.96 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-phenylmethoxy-2-propan-2-yl-8-prop-1-enylchromen-4-one is sourced from PubChem (CID 69248491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).