[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

C32H23ClO7 — CID 4226667

IUPAC[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C32H23ClO7/c1-36-23-11-13-25(14-12-23)39-30-20-38-29-18-26(15-16-27(29)32(30)35)40-31(34)17-8-21-6-9-24(10-7-21)37-19-22-4-2-3-5-28(22)33/h2-18,20H,19H2,1H3
InChIKeyIWPMAHGXXQYDAT-UHFFFAOYSA-N
MW554.98 g/mol
LogP7.45
Rot. Bonds9

About [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate

[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4226667) has the molecular formula C32H23ClO7 and a molecular weight of 554.98 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4226667
Molecular FormulaC32H23ClO7
Molecular Weight554.98 g/mol
Exact Mass554.11
IUPAC Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C32H23ClO7/c1-36-23-11-13-25(14-12-23)39-30-20-38-29-18-26(15-16-27(29)32(30)35)40-31(34)17-8-21-6-9-24(10-7-21)37-19-22-4-2-3-5-28(22)33/h2-18,20H,19H2,1H3
InChIKeyIWPMAHGXXQYDAT-UHFFFAOYSA-N
XLogP7.45
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.98
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3488155
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5054256
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5207212
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4226667) is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is COc1ccc(Oc2coc3cc(OC(=O)C=Cc4ccc(OCc5ccccc5Cl)cc4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is IWPMAHGXXQYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClO7/c1-36-23-11-13-25(14-12-23)39-30-20-38-29-18-26(15-16-27(29)32(30)35)40-31(34)17-8-21-6-9-24(10-7-21)37-19-22-4-2-3-5-28(22)33/h2-18,20H,19H2,1H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 554.98 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4226667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).