(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one

C25H29FO3S — CID 145103779

IUPAC(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one
SMILESC=C(C)/C(=C\C(=CC)C(=O)CCCC(O)CO)Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H29FO3S/c1-4-18(24(29)7-5-6-22(28)16-27)14-20(17(2)3)15-23-12-13-25(30-23)19-8-10-21(26)11-9-19/h4,8-14,22,27-28H,2,5-7,15-16H2,1,3H3/b18-4?,20-14-
InChIKeyKLFDNFPMCRZWEV-MOWSDNBCSA-N
MW428.57 g/mol
LogP5.64
Rot. Bonds11

About (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one

(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one (PubChem CID 145103779) has the molecular formula C25H29FO3S and a molecular weight of 428.57 g/mol. Its IUPAC name is (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one.

Molecular Properties

Compound Name(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one
PubChem CID145103779
Molecular FormulaC25H29FO3S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one
SMILESC=C(C)/C(=C\C(=CC)C(=O)CCCC(O)CO)Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H29FO3S/c1-4-18(24(29)7-5-6-22(28)16-27)14-20(17(2)3)15-23-12-13-25(30-23)19-8-10-21(26)11-9-19/h4,8-14,22,27-28H,2,5-7,15-16H2,1,3H3/b18-4?,20-14-
InChIKeyKLFDNFPMCRZWEV-MOWSDNBCSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one?
The IUPAC name of (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one (CID 145103779) is (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one.
What is the SMILES notation for (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one?
The canonical SMILES for (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one is C=C(C)/C(=C\C(=CC)C(=O)CCCC(O)CO)Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one?
The InChIKey is KLFDNFPMCRZWEV-MOWSDNBCSA-N. The full InChI is InChI=1S/C25H29FO3S/c1-4-18(24(29)7-5-6-22(28)16-27)14-20(17(2)3)15-23-12-13-25(30-23)19-8-10-21(26)11-9-19/h4,8-14,22,27-28H,2,5-7,15-16H2,1,3H3/b18-4?,20-14-.
What are the key properties of (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one?
(3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one has a molecular weight of 428.57 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-ethylidene-3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-10,11-dihydroxy-2-methylundeca-1,3-dien-6-one is sourced from PubChem (CID 145103779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).