3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal

C20H17ClO5 — CID 146509837

IUPAC3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
SMILESO=CCCOCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C20H17ClO5/c21-17-4-1-3-16-18(23)13-19(26-20(16)17)14-5-7-15(8-6-14)25-12-11-24-10-2-9-22/h1,3-9,13H,2,10-12H2
InChIKeyPIMZBUOCJCMJQG-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.10
Rot. Bonds8

About 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal

3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal (PubChem CID 146509837) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal.

Molecular Properties

Compound Name3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
PubChem CID146509837
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
SMILESO=CCCOCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C20H17ClO5/c21-17-4-1-3-16-18(23)13-19(26-20(16)17)14-5-7-15(8-6-14)25-12-11-24-10-2-9-22/h1,3-9,13H,2,10-12H2
InChIKeyPIMZBUOCJCMJQG-UHFFFAOYSA-N
XLogP4.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
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
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
8-chloro-2-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
methyl 3-[3-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-hydroxypropoxy]benzoate
CID 146443560
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
2-(4-nonoxyphenyl)chromen-4-one
CID 10570795
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal?
The IUPAC name of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal (CID 146509837) is 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal.
What is the SMILES notation for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal?
The canonical SMILES for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal is O=CCCOCCOc1ccc(-c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal?
The InChIKey is PIMZBUOCJCMJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c21-17-4-1-3-16-18(23)13-19(26-20(16)17)14-5-7-15(8-6-14)25-12-11-24-10-2-9-22/h1,3-9,13H,2,10-12H2.
What are the key properties of 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal?
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal has a molecular weight of 372.80 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal is sourced from PubChem (CID 146509837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).