[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate

C26H20O5 — CID 5069692

IUPAC[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1
InChIInChI=1S/C26H20O5/c1-17-6-8-19(9-7-17)10-13-25(27)31-21-11-12-22-23(15-21)29-16-24(26(22)28)30-20-5-3-4-18(2)14-20/h3-16H,1-2H3
InChIKeyHRYQQTINJXZQRI-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.82
Rot. Bonds5

About [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate (PubChem CID 5069692) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
PubChem CID5069692
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1
InChIInChI=1S/C26H20O5/c1-17-6-8-19(9-7-17)10-13-25(27)31-21-11-12-22-23(15-21)29-16-24(26(22)28)30-20-5-3-4-18(2)14-20/h3-16H,1-2H3
InChIKeyHRYQQTINJXZQRI-UHFFFAOYSA-N
XLogP5.82
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
[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-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5207212
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667
[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] 2-methylpropanoate
CID 1181157

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate (CID 5069692) is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)Oc2ccc3c(=O)c(Oc4cccc(C)c4)coc3c2)cc1.
What is the InChIKey of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is HRYQQTINJXZQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c1-17-6-8-19(9-7-17)10-13-25(27)31-21-11-12-22-23(15-21)29-16-24(26(22)28)30-20-5-3-4-18(2)14-20/h3-16H,1-2H3.
What are the key properties of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate?
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 412.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 5069692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).