(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid

C26H28Cl2F2O3 — CID 168947432

IUPAC(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid
SMILESC[C@H](CC(=O)O)CC(=O)C(=CC(F)(F)CCCCCc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H28Cl2F2O3/c1-18(14-25(32)33)13-24(31)23(20-9-6-11-22(28)16-20)17-26(29,30)12-4-2-3-7-19-8-5-10-21(27)15-19/h5-6,8-11,15-18H,2-4,7,12-14H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyIWKDUORXFBLNCR-SFHVURJKSA-N
MW497.41 g/mol
LogP7.89
Rot. Bonds13

About (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid

(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid (PubChem CID 168947432) has the molecular formula C26H28Cl2F2O3 and a molecular weight of 497.41 g/mol. Its IUPAC name is (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid.

Molecular Properties

Compound Name(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid
PubChem CID168947432
Molecular FormulaC26H28Cl2F2O3
Molecular Weight497.41 g/mol
Exact Mass496.14
IUPAC Name(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid
SMILESC[C@H](CC(=O)O)CC(=O)C(=CC(F)(F)CCCCCc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H28Cl2F2O3/c1-18(14-25(32)33)13-24(31)23(20-9-6-11-22(28)16-20)17-26(29,30)12-4-2-3-7-19-8-5-10-21(27)15-19/h5-6,8-11,15-18H,2-4,7,12-14H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyIWKDUORXFBLNCR-SFHVURJKSA-N
XLogP7.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-[3-[6-(3-chlorophenyl)hexyl]pyrazin-2-yl]-3-methyl-5-oxopentanoic acid
CID 168947581
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
CID 168947574
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
3-amino-8-(3-chlorophenyl)-4,6-dimethyloctanoic acid
CID 69269442
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
1-chloro-3-octylbenzene
CID 11458768

Frequently Asked Questions

What is the IUPAC name of (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid?
The IUPAC name of (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid (CID 168947432) is (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid.
What is the SMILES notation for (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid?
The canonical SMILES for (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid is C[C@H](CC(=O)O)CC(=O)C(=CC(F)(F)CCCCCc1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid?
The InChIKey is IWKDUORXFBLNCR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28Cl2F2O3/c1-18(14-25(32)33)13-24(31)23(20-9-6-11-22(28)16-20)17-26(29,30)12-4-2-3-7-19-8-5-10-21(27)15-19/h5-6,8-11,15-18H,2-4,7,12-14H2,1H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid?
(3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid has a molecular weight of 497.41 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,13-bis(3-chlorophenyl)-8,8-difluoro-3-methyl-5-oxotridec-6-enoic acid is sourced from PubChem (CID 168947432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).