4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

C33H37NO3S — CID 10029866

IUPAC4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(CSc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H37NO3S/c1-32(2)17-18-33(3,4)30-27(32)19-25(28(35)16-11-22-7-12-24(13-8-22)31(36)37)20-29(30)38-21-23-9-14-26(15-10-23)34(5)6/h7-16,19-20H,17-18,21H2,1-6H3,(H,36,37)/b16-11+
InChIKeyIEJROWASMHOVIX-LFIBNONCSA-N
MW527.73 g/mol
LogP7.99
Rot. Bonds8

About 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10029866) has the molecular formula C33H37NO3S and a molecular weight of 527.73 g/mol. Its IUPAC name is 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID10029866
Molecular FormulaC33H37NO3S
Molecular Weight527.73 g/mol
Exact Mass527.25
IUPAC Name4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(CSc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H37NO3S/c1-32(2)17-18-33(3,4)30-27(32)19-25(28(35)16-11-22-7-12-24(13-8-22)31(36)37)20-29(30)38-21-23-9-14-26(15-10-23)34(5)6/h7-16,19-20H,17-18,21H2,1-6H3,(H,36,37)/b16-11+
InChIKeyIEJROWASMHOVIX-LFIBNONCSA-N
XLogP7.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 10029866) is 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is CN(C)c1ccc(CSc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is IEJROWASMHOVIX-LFIBNONCSA-N. The full InChI is InChI=1S/C33H37NO3S/c1-32(2)17-18-33(3,4)30-27(32)19-25(28(35)16-11-22-7-12-24(13-8-22)31(36)37)20-29(30)38-21-23-9-14-26(15-10-23)34(5)6/h7-16,19-20H,17-18,21H2,1-6H3,(H,36,37)/b16-11+.
What are the key properties of 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 527.73 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10029866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).