[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate

C29H25ClO4 — CID 4088706

IUPAC[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(=O)c(OC(=O)C=Cc3ccc(Cl)cc3)c(-c3ccc(C(C)(C)C)cc3)oc2c1
InChIInChI=1S/C29H25ClO4/c1-18-5-15-23-24(17-18)33-27(20-9-11-21(12-10-20)29(2,3)4)28(26(23)32)34-25(31)16-8-19-6-13-22(30)14-7-19/h5-17H,1-4H3
InChIKeySBFJKZNUFHPTHL-UHFFFAOYSA-N
MW472.97 g/mol
LogP7.34
Rot. Bonds4

About [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate

[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4088706) has the molecular formula C29H25ClO4 and a molecular weight of 472.97 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4088706
Molecular FormulaC29H25ClO4
Molecular Weight472.97 g/mol
Exact Mass472.14
IUPAC Name[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1ccc2c(=O)c(OC(=O)C=Cc3ccc(Cl)cc3)c(-c3ccc(C(C)(C)C)cc3)oc2c1
InChIInChI=1S/C29H25ClO4/c1-18-5-15-23-24(17-18)33-27(20-9-11-21(12-10-20)29(2,3)4)28(26(23)32)34-25(31)16-8-19-6-13-22(30)14-7-19/h5-17H,1-4H3
InChIKeySBFJKZNUFHPTHL-UHFFFAOYSA-N
XLogP7.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4130618
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
[2-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 4112757
2-(4-chlorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxy-7-methylchromen-4-one
CID 1413717
2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 4126222
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate
CID 3520753
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate (CID 4088706) is [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate is Cc1ccc2c(=O)c(OC(=O)C=Cc3ccc(Cl)cc3)c(-c3ccc(C(C)(C)C)cc3)oc2c1.
What is the InChIKey of [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is SBFJKZNUFHPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO4/c1-18-5-15-23-24(17-18)33-27(20-9-11-21(12-10-20)29(2,3)4)28(26(23)32)34-25(31)16-8-19-6-13-22(30)14-7-19/h5-17H,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate?
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 472.97 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4088706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).