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

C50H45FO3 — CID 175243422

IUPAC4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc(CCc3ccc(F)cc3)c12
InChIInChI=1S/C50H45FO3/c1-49(2)26-25-40-38(29-49)30-50(3,4)47-43(40)23-19-36-28-37(27-35(45(36)47)17-11-32-12-20-39(51)21-13-32)42-22-18-33-7-5-6-8-41(33)46(42)44(52)24-14-31-9-15-34(16-10-31)48(53)54/h5-10,12-16,18-28,44,52H,11,17,29-30H2,1-4H3,(H,53,54)
InChIKeyLRIBJZWKIBWUJG-UHFFFAOYSA-N
MW712.91 g/mol
LogP12.45
Rot. Bonds8

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

4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 175243422) has the molecular formula C50H45FO3 and a molecular weight of 712.91 g/mol. Its IUPAC name is 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID175243422
Molecular FormulaC50H45FO3
Molecular Weight712.91 g/mol
Exact Mass712.34
IUPAC Name4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc(CCc3ccc(F)cc3)c12
InChIInChI=1S/C50H45FO3/c1-49(2)26-25-40-38(29-49)30-50(3,4)47-43(40)23-19-36-28-37(27-35(45(36)47)17-11-32-12-20-39(51)21-13-32)42-22-18-33-7-5-6-8-41(33)46(42)44(52)24-14-31-9-15-34(16-10-31)48(53)54/h5-10,12-16,18-28,44,52H,11,17,29-30H2,1-4H3,(H,53,54)
InChIKeyLRIBJZWKIBWUJG-UHFFFAOYSA-N
XLogP12.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 175243422) is 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-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-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is CC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3ccc4ccccc4c3C(O)C=Cc3ccc(C(=O)O)cc3)cc(CCc3ccc(F)cc3)c12.
What is the InChIKey of 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is LRIBJZWKIBWUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45FO3/c1-49(2)26-25-40-38(29-49)30-50(3,4)47-43(40)23-19-36-28-37(27-35(45(36)47)17-11-32-12-20-39(51)21-13-32)42-22-18-33-7-5-6-8-41(33)46(42)44(52)24-14-31-9-15-34(16-10-31)48(53)54/h5-10,12-16,18-28,44,52H,11,17,29-30H2,1-4H3,(H,53,54).
What are the key properties of 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 712.91 g/mol, XLogP of 12.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 175243422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).