4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid

C52H50N2O4 — CID 174467644

IUPAC4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)N(C)c2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc3ccc4c(c23)C(C)(C)CC2=C4C=CC(C)(C)C2)cc1
InChIInChI=1S/C52H50N2O4/c1-51(2)27-26-40-38(30-51)31-52(3,4)48-43(40)24-20-36-28-37(29-44(46(36)48)54(7)49(56)34-17-21-39(22-18-34)53(5)6)42-23-19-33-10-8-9-11-41(33)47(42)45(55)25-14-32-12-15-35(16-13-32)50(57)58/h8-29,45,55H,30-31H2,1-7H3,(H,57,58)
InChIKeyRCSOVYJSBIUDDV-UHFFFAOYSA-N
MW766.98 g/mol
LogP11.87
Rot. Bonds8

About 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid

4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 174467644) has the molecular formula C52H50N2O4 and a molecular weight of 766.98 g/mol. Its IUPAC name is 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID174467644
Molecular FormulaC52H50N2O4
Molecular Weight766.98 g/mol
Exact Mass766.38
IUPAC Name4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCN(C)c1ccc(C(=O)N(C)c2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc3ccc4c(c23)C(C)(C)CC2=C4C=CC(C)(C)C2)cc1
InChIInChI=1S/C52H50N2O4/c1-51(2)27-26-40-38(30-51)31-52(3,4)48-43(40)24-20-36-28-37(29-44(46(36)48)54(7)49(56)34-17-21-39(22-18-34)53(5)6)42-23-19-33-10-8-9-11-41(33)47(42)45(55)25-14-32-12-15-35(16-13-32)50(57)58/h8-29,45,55H,30-31H2,1-7H3,(H,57,58)
InChIKeyRCSOVYJSBIUDDV-UHFFFAOYSA-N
XLogP11.87
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 174467644) is 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1ccc(C(=O)N(C)c2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc3ccc4c(c23)C(C)(C)CC2=C4C=CC(C)(C)C2)cc1.
What is the InChIKey of 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is RCSOVYJSBIUDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2O4/c1-51(2)27-26-40-38(30-51)31-52(3,4)48-43(40)24-20-36-28-37(29-44(46(36)48)54(7)49(56)34-17-21-39(22-18-34)53(5)6)42-23-19-33-10-8-9-11-41(33)47(42)45(55)25-14-32-12-15-35(16-13-32)50(57)58/h8-29,45,55H,30-31H2,1-7H3,(H,57,58).
What are the key properties of 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 766.98 g/mol, XLogP of 11.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 174467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).