[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate

C29H21ClO8 — CID 95398357

IUPAC[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)ccc3c2=O)cc1
InChIInChI=1S/C29H21ClO8/c1-3-12-34-28(32)17-4-7-20(8-5-17)36-27-16(2)35-24-15-21(9-10-22(24)26(27)31)37-29(33)25-14-18-13-19(30)6-11-23(18)38-25/h4-11,13-15H,3,12H2,1-2H3
InChIKeyXZHRCZWQMPKTLK-UHFFFAOYSA-N
MW532.93 g/mol
LogP7.08
Rot. Bonds7

About [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate

[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 95398357) has the molecular formula C29H21ClO8 and a molecular weight of 532.93 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID95398357
Molecular FormulaC29H21ClO8
Molecular Weight532.93 g/mol
Exact Mass532.09
IUPAC Name[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)ccc3c2=O)cc1
InChIInChI=1S/C29H21ClO8/c1-3-12-34-28(32)17-4-7-20(8-5-17)36-27-16(2)35-24-15-21(9-10-22(24)26(27)31)37-29(33)25-14-18-13-19(30)6-11-23(18)38-25/h4-11,13-15H,3,12H2,1-2H3
InChIKeyXZHRCZWQMPKTLK-UHFFFAOYSA-N
XLogP7.08
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398564

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate (CID 95398357) is [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate is CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)c4cc5cc(Cl)ccc5o4)ccc3c2=O)cc1.
What is the InChIKey of [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is XZHRCZWQMPKTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClO8/c1-3-12-34-28(32)17-4-7-20(8-5-17)36-27-16(2)35-24-15-21(9-10-22(24)26(27)31)37-29(33)25-14-18-13-19(30)6-11-23(18)38-25/h4-11,13-15H,3,12H2,1-2H3.
What are the key properties of [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate?
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 532.93 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).