[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

C29H26O5 — CID 5054256

IUPAC[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCCc1ccccc1Oc1coc2cc(OC(=O)C=Cc3ccc(C(C)C)cc3)ccc2c1=O
InChIInChI=1S/C29H26O5/c1-4-21-7-5-6-8-25(21)34-27-18-32-26-17-23(14-15-24(26)29(27)31)33-28(30)16-11-20-9-12-22(13-10-20)19(2)3/h5-19H,4H2,1-3H3
InChIKeyVTNITMJAKAOKJM-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.89
Rot. Bonds7

About [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 5054256) has the molecular formula C29H26O5 and a molecular weight of 454.52 g/mol. Its IUPAC name is [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID5054256
Molecular FormulaC29H26O5
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Name[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCCc1ccccc1Oc1coc2cc(OC(=O)C=Cc3ccc(C(C)C)cc3)ccc2c1=O
InChIInChI=1S/C29H26O5/c1-4-21-7-5-6-8-25(21)34-27-18-32-26-17-23(14-15-24(26)29(27)31)33-28(30)16-11-20-9-12-22(13-10-20)19(2)3/h5-19H,4H2,1-3H3
InChIKeyVTNITMJAKAOKJM-UHFFFAOYSA-N
XLogP6.89
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.89
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

2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4226667
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3488155
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5067900
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
[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
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5227952
3-[4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl]oxypropanoic acid
CID 22681346

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (CID 5054256) is [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is CCc1ccccc1Oc1coc2cc(OC(=O)C=Cc3ccc(C(C)C)cc3)ccc2c1=O.
What is the InChIKey of [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is VTNITMJAKAOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O5/c1-4-21-7-5-6-8-25(21)34-27-18-32-26-17-23(14-15-24(26)29(27)31)33-28(30)16-11-20-9-12-22(13-10-20)19(2)3/h5-19H,4H2,1-3H3.
What are the key properties of [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 5054256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).