(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid

C28H35FO3 — CID 20779608

IUPAC(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C)=C\C(=O)O
InChIInChI=1S/C28H35FO3/c1-17(2)21-11-12-28(5,6)24-15-26(32-16-20-8-9-20)22(14-23(21)24)19(4)25(29)10-7-18(3)13-27(30)31/h7,10-11,13-15,17,20H,8-9,12,16H2,1-6H3,(H,30,31)/b10-7+,18-13+,25-19+
InChIKeyIUIXPMPKHMYTNL-GDPJPFSOSA-N
MW438.58 g/mol
LogP7.48
Rot. Bonds8

About (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 20779608) has the molecular formula C28H35FO3 and a molecular weight of 438.58 g/mol. Its IUPAC name is (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID20779608
Molecular FormulaC28H35FO3
Molecular Weight438.58 g/mol
Exact Mass438.26
IUPAC Name(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C)=C\C(=O)O
InChIInChI=1S/C28H35FO3/c1-17(2)21-11-12-28(5,6)24-15-26(32-16-20-8-9-20)22(14-23(21)24)19(4)25(29)10-7-18(3)13-27(30)31/h7,10-11,13-15,17,20H,8-9,12,16H2,1-6H3,(H,30,31)/b10-7+,18-13+,25-19+
InChIKeyIUIXPMPKHMYTNL-GDPJPFSOSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acitretin
CID 5284513
Etretinate
CID 5282375
Uvi 3003
CID 44566108
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
CID 41317
LG100754
CID 6442223
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
CID 9887925
(2E,4E,6Z)-7-(2-Butoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 9847065
5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-cyclopent-1-enyl}-3-methyl-penta-2,4-dienoic acid
CID 9866726
(2E,4E,6E)-7-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid
CID 9868664
7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 9885730
(2E,4E,6Z)-3-Methyl-7-[2-(2,2-difluoroethoxy)-3-isopropyl-5-(4-fluorophenyl)phenyl]-2,4,6-octatrienoic acid
CID 9911319
CID 10003577
CID 10003577

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 20779608) is (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid is CC(/C=C/C(F)=C(/C)c1cc2c(cc1OCC1CC1)C(C)(C)CC=C2C(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is IUIXPMPKHMYTNL-GDPJPFSOSA-N. The full InChI is InChI=1S/C28H35FO3/c1-17(2)21-11-12-28(5,6)24-15-26(32-16-20-8-9-20)22(14-23(21)24)19(4)25(29)10-7-18(3)13-27(30)31/h7,10-11,13-15,17,20H,8-9,12,16H2,1-6H3,(H,30,31)/b10-7+,18-13+,25-19+.
What are the key properties of (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 438.58 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[3-(cyclopropylmethoxy)-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl]-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 20779608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).