2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid

C29H35F2NO4S — CID 162582111

IUPAC2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid
SMILESCCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCC1=CC(C)C(SC(C)(F)F)C=C1)C(=O)O
InChIInChI=1S/C29H35F2NO4S/c1-5-7-16-29(6-2,27(34)35)32-26(33)23-14-13-21-10-8-9-11-22(21)25(23)36-18-20-12-15-24(19(3)17-20)37-28(4,30)31/h8-15,17,19,24H,5-7,16,18H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyWCRPEWPWPKQINJ-UHFFFAOYSA-N
MW531.67 g/mol
LogP7.22
Rot. Bonds12

About 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid

2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid (PubChem CID 162582111) has the molecular formula C29H35F2NO4S and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid
PubChem CID162582111
Molecular FormulaC29H35F2NO4S
Molecular Weight531.67 g/mol
Exact Mass531.23
IUPAC Name2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid
SMILESCCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCC1=CC(C)C(SC(C)(F)F)C=C1)C(=O)O
InChIInChI=1S/C29H35F2NO4S/c1-5-7-16-29(6-2,27(34)35)32-26(33)23-14-13-21-10-8-9-11-22(21)25(23)36-18-20-12-15-24(19(3)17-20)37-28(4,30)31/h8-15,17,19,24H,5-7,16,18H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyWCRPEWPWPKQINJ-UHFFFAOYSA-N
XLogP7.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid?
The IUPAC name of 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid (CID 162582111) is 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid?
The canonical SMILES for 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid is CCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCC1=CC(C)C(SC(C)(F)F)C=C1)C(=O)O.
What is the InChIKey of 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid?
The InChIKey is WCRPEWPWPKQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2NO4S/c1-5-7-16-29(6-2,27(34)35)32-26(33)23-14-13-21-10-8-9-11-22(21)25(23)36-18-20-12-15-24(19(3)17-20)37-28(4,30)31/h8-15,17,19,24H,5-7,16,18H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid?
2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid has a molecular weight of 531.67 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(1,1-difluoroethylsulfanyl)-3-methylcyclohexa-1,5-dien-1-yl]methoxy]naphthalene-2-carbonyl]amino]-2-ethylhexanoic acid is sourced from PubChem (CID 162582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).