3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde

C22H18ClFO5 — CID 146509825

IUPAC3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(OCCOc2ccc(-c3cc(=O)c4ccc(F)c(Cl)c4o3)cc2)C1
InChIInChI=1S/C22H18ClFO5/c23-21-18(24)6-5-17-19(26)11-20(29-22(17)21)14-1-3-15(4-2-14)27-7-8-28-16-9-13(10-16)12-25/h1-6,11-13,16H,7-10H2
InChIKeyXCTVICNEGLZDQT-UHFFFAOYSA-N
MW416.83 g/mol
LogP4.63
Rot. Bonds7

About 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde

3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde (PubChem CID 146509825) has the molecular formula C22H18ClFO5 and a molecular weight of 416.83 g/mol. Its IUPAC name is 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde
PubChem CID146509825
Molecular FormulaC22H18ClFO5
Molecular Weight416.83 g/mol
Exact Mass416.08
IUPAC Name3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde
SMILESO=CC1CC(OCCOc2ccc(-c3cc(=O)c4ccc(F)c(Cl)c4o3)cc2)C1
InChIInChI=1S/C22H18ClFO5/c23-21-18(24)6-5-17-19(26)11-20(29-22(17)21)14-1-3-15(4-2-14)27-7-8-28-16-9-13(10-16)12-25/h1-6,11-13,16H,7-10H2
InChIKeyXCTVICNEGLZDQT-UHFFFAOYSA-N
XLogP4.63
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 54.63
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

3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
8-chloro-5-fluoro-2-[4-(2-hydroxyethoxy)phenyl]chromen-4-one
CID 146443707
(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-[4-[(3-hydroxycyclobutyl)methoxy]phenyl]chromen-4-one
CID 146443693
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]propanal
CID 146509837
7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
CID 53324174
6,8-difluoro-2-(4-methoxyphenyl)chromen-4-one
CID 171716334
8-chloro-7-cyclopropyl-2-(4-hydroxyphenyl)chromen-4-one
CID 155894878
6,8-dichloro-2-(4-chlorophenyl)chromen-4-one
CID 688877
8-fluoro-7-(2-methoxyethoxy)-2-phenylchromen-4-one
CID 178046106
2-(4-butoxyphenyl)-6-methoxychromen-4-one
CID 132609984

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde (CID 146509825) is 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde is O=CC1CC(OCCOc2ccc(-c3cc(=O)c4ccc(F)c(Cl)c4o3)cc2)C1.
What is the InChIKey of 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde?
The InChIKey is XCTVICNEGLZDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO5/c23-21-18(24)6-5-17-19(26)11-20(29-22(17)21)14-1-3-15(4-2-14)27-7-8-28-16-9-13(10-16)12-25/h1-6,11-13,16H,7-10H2.
What are the key properties of 3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde?
3-[2-[4-(8-chloro-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde has a molecular weight of 416.83 g/mol, XLogP of 4.63, 7 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-7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 146509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).