[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate

C30H21ClO5 — CID 5227952

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
SMILESCc1cc(Oc2coc3cc(OC(=O)C=Cc4cccc5ccccc45)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C30H21ClO5/c1-18-14-23(15-19(2)29(18)31)35-27-17-34-26-16-22(11-12-25(26)30(27)33)36-28(32)13-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,1-2H3
InChIKeyLGDXIUNJOGXVGQ-UHFFFAOYSA-N
MW496.95 g/mol
LogP7.63
Rot. Bonds5

About [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate (PubChem CID 5227952) has the molecular formula C30H21ClO5 and a molecular weight of 496.95 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
PubChem CID5227952
Molecular FormulaC30H21ClO5
Molecular Weight496.95 g/mol
Exact Mass496.11
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate
SMILESCc1cc(Oc2coc3cc(OC(=O)C=Cc4cccc5ccccc45)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C30H21ClO5/c1-18-14-23(15-19(2)29(18)31)35-27-17-34-26-16-22(11-12-25(26)30(27)33)36-28(32)13-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,1-2H3
InChIKeyLGDXIUNJOGXVGQ-UHFFFAOYSA-N
XLogP7.63
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 57.63
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] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[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-[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-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082791
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
[3-(2-ethylphenoxy)-4-oxochromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5054256
[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3342724
7-hydroxy-3-naphthalen-2-yloxychromen-4-one
CID 5398531
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846
[3-(4-ethylphenoxy)-4-oxochromen-7-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5207212
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate (CID 5227952) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate is Cc1cc(Oc2coc3cc(OC(=O)C=Cc4cccc5ccccc45)ccc3c2=O)cc(C)c1Cl.
What is the InChIKey of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate?
The InChIKey is LGDXIUNJOGXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClO5/c1-18-14-23(15-19(2)29(18)31)35-27-17-34-26-16-22(11-12-25(26)30(27)33)36-28(32)13-10-21-8-5-7-20-6-3-4-9-24(20)21/h3-17H,1-2H3.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate has a molecular weight of 496.95 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] 3-naphthalen-1-ylprop-2-enoate is sourced from PubChem (CID 5227952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).