[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate

C27H23ClO4 — CID 2013877

IUPAC[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
SMILESCc1oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClO4/c1-16-24(17-7-11-20(28)12-8-17)25(29)22-14-13-21(15-23(22)31-16)32-26(30)18-5-9-19(10-6-18)27(2,3)4/h5-15H,1-4H3
InChIKeyZPBYZTMFVSLTKC-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.94
Rot. Bonds3

About [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate (PubChem CID 2013877) has the molecular formula C27H23ClO4 and a molecular weight of 446.93 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
PubChem CID2013877
Molecular FormulaC27H23ClO4
Molecular Weight446.93 g/mol
Exact Mass446.13
IUPAC Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
SMILESCc1oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClO4/c1-16-24(17-7-11-20(28)12-8-17)25(29)22-14-13-21(15-23(22)31-16)32-26(30)18-5-9-19(10-6-18)27(2,3)4/h5-15H,1-4H3
InChIKeyZPBYZTMFVSLTKC-UHFFFAOYSA-N
XLogP6.94
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
CID 4860782
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate (CID 2013877) is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate is Cc1oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is ZPBYZTMFVSLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClO4/c1-16-24(17-7-11-20(28)12-8-17)25(29)22-14-13-21(15-23(22)31-16)32-26(30)18-5-9-19(10-6-18)27(2,3)4/h5-15H,1-4H3.
What are the key properties of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate?
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 446.93 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 2013877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).