ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate

C31H32O5 — CID 71540003

IUPACethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(CC)c2oc1=O
InChIInChI=1S/C31H32O5/c1-4-25-28(35-20-22-14-16-24(17-15-22)23-10-7-6-8-11-23)19-18-26-21(3)27(31(33)36-30(25)26)12-9-13-29(32)34-5-2/h6-8,10-11,14-19H,4-5,9,12-13,20H2,1-3H3
InChIKeyLNLIPSJQVCMFEM-UHFFFAOYSA-N
MW484.59 g/mol
LogP6.80
Rot. Bonds10

About ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate

ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate (PubChem CID 71540003) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
PubChem CID71540003
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Nameethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(C)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(CC)c2oc1=O
InChIInChI=1S/C31H32O5/c1-4-25-28(35-20-22-14-16-24(17-15-22)23-10-7-6-8-11-23)19-18-26-21(3)27(31(33)36-30(25)26)12-9-13-29(32)34-5-2/h6-8,10-11,14-19H,4-5,9,12-13,20H2,1-3H3
InChIKeyLNLIPSJQVCMFEM-UHFFFAOYSA-N
XLogP6.80
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
ethyl 2-[(4,8-dimethyl-2-oxo-7-phenylmethoxychromen-3-yl)amino]acetate
CID 102381033
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)propanoic acid
CID 21163139
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
ethyl 3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)prop-2-enoate
CID 54194018
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate?
The IUPAC name of ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate (CID 71540003) is ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate?
The canonical SMILES for ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate is CCOC(=O)CCCc1c(C)c2ccc(OCc3ccc(-c4ccccc4)cc3)c(CC)c2oc1=O.
What is the InChIKey of ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate?
The InChIKey is LNLIPSJQVCMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O5/c1-4-25-28(35-20-22-14-16-24(17-15-22)23-10-7-6-8-11-23)19-18-26-21(3)27(31(33)36-30(25)26)12-9-13-29(32)34-5-2/h6-8,10-11,14-19H,4-5,9,12-13,20H2,1-3H3.
What are the key properties of ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate?
ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate has a molecular weight of 484.59 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-ethyl-4-methyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]butanoate is sourced from PubChem (CID 71540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).