1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one

C23H21ClO4 — CID 175442938

IUPAC1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
SMILESO=C(c1ccc(Cl)c(Cc2ccc(OCc3ccccc3)cc2)c1)C(O)CO
InChIInChI=1S/C23H21ClO4/c24-21-11-8-18(23(27)22(26)14-25)13-19(21)12-16-6-9-20(10-7-16)28-15-17-4-2-1-3-5-17/h1-11,13,22,25-26H,12,14-15H2
InChIKeyOBCMZCUCBZKHNY-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.05
Rot. Bonds8

About 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one

1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one (PubChem CID 175442938) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
PubChem CID175442938
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Name1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
SMILESO=C(c1ccc(Cl)c(Cc2ccc(OCc3ccccc3)cc2)c1)C(O)CO
InChIInChI=1S/C23H21ClO4/c24-21-11-8-18(23(27)22(26)14-25)13-19(21)12-16-6-9-20(10-7-16)28-15-17-4-2-1-3-5-17/h1-11,13,22,25-26H,12,14-15H2
InChIKeyOBCMZCUCBZKHNY-UHFFFAOYSA-N
XLogP4.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-chloro-3-[(4-pyrimidin-2-yloxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442955
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
CID 126673820
4-phenylmethoxybenzoic acid
CID 68896574
2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516053
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one (CID 175442938) is 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one is O=C(c1ccc(Cl)c(Cc2ccc(OCc3ccccc3)cc2)c1)C(O)CO.
What is the InChIKey of 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one?
The InChIKey is OBCMZCUCBZKHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4/c24-21-11-8-18(23(27)22(26)14-25)13-19(21)12-16-6-9-20(10-7-16)28-15-17-4-2-1-3-5-17/h1-11,13,22,25-26H,12,14-15H2.
What are the key properties of 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one?
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one has a molecular weight of 396.87 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 175442938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).