methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate

C26H21ClO7 — CID 146443560

IUPACmethyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)COc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)c1
InChIInChI=1S/C26H21ClO7/c1-31-26(30)17-4-2-5-20(12-17)33-15-18(28)14-32-19-10-8-16(9-11-19)24-13-23(29)21-6-3-7-22(27)25(21)34-24/h2-13,18,28H,14-15H2,1H3
InChIKeyUXDNVHQAHPGGQH-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.72
Rot. Bonds8

About methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate

methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate (PubChem CID 146443560) has the molecular formula C26H21ClO7 and a molecular weight of 480.90 g/mol. Its IUPAC name is methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
PubChem CID146443560
Molecular FormulaC26H21ClO7
Molecular Weight480.90 g/mol
Exact Mass480.10
IUPAC Namemethyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(O)COc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)c1
InChIInChI=1S/C26H21ClO7/c1-31-26(30)17-4-2-5-20(12-17)33-15-18(28)14-32-19-10-8-16(9-11-19)24-13-23(29)21-6-3-7-22(27)25(21)34-24/h2-13,18,28H,14-15H2,1H3
InChIKeyUXDNVHQAHPGGQH-UHFFFAOYSA-N
XLogP4.72
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate with MolForge

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Related Compounds

[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
CID 146509837
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
8-chloro-2-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
(2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
CID 146509815
cis-(1S,2R)-2-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopropane-1-carboxylic acid
CID 146493702
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
methyl 3-ethoxybenzoate
CID 3267781
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
CID 167543844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate (CID 146443560) is methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate is COC(=O)c1cccc(OCC(O)COc2ccc(-c3cc(=O)c4cccc(Cl)c4o3)cc2)c1.
What is the InChIKey of methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate?
The InChIKey is UXDNVHQAHPGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO7/c1-31-26(30)17-4-2-5-20(12-17)33-15-18(28)14-32-19-10-8-16(9-11-19)24-13-23(29)21-6-3-7-22(27)25(21)34-24/h2-13,18,28H,14-15H2,1H3.
What are the key properties of methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate?
methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate has a molecular weight of 480.90 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 146443560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).