[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate

C47H62FNO4 — CID 154709506

IUPAC[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
SMILESCc1cc(OC(=O)c2ccc(C=C(F)C[C@@]3(C)C(=O)N(C)c4ccccc43)cc2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C47H62FNO4/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-26-46(6)27-25-38-30-40(28-35(5)43(38)53-46)52-44(50)37-23-21-36(22-24-37)29-39(48)31-47(7)41-19-9-10-20-42(41)49(8)45(47)51/h9-10,19-24,28-30,32-34H,11-18,25-27,31H2,1-8H3/t33-,34-,46-,47-/m1/s1
InChIKeyYGTSCZHWDJPULR-HDOROAAYSA-N
MW724.01 g/mol
LogP12.37
Rot. Bonds17

About [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate

[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate (PubChem CID 154709506) has the molecular formula C47H62FNO4 and a molecular weight of 724.01 g/mol. Its IUPAC name is [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate.

Molecular Properties

Compound Name[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
PubChem CID154709506
Molecular FormulaC47H62FNO4
Molecular Weight724.01 g/mol
Exact Mass723.47
IUPAC Name[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
SMILESCc1cc(OC(=O)c2ccc(C=C(F)C[C@@]3(C)C(=O)N(C)c4ccccc43)cc2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C47H62FNO4/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-26-46(6)27-25-38-30-40(28-35(5)43(38)53-46)52-44(50)37-23-21-36(22-24-37)29-39(48)31-47(7)41-19-9-10-20-42(41)49(8)45(47)51/h9-10,19-24,28-30,32-34H,11-18,25-27,31H2,1-8H3/t33-,34-,46-,47-/m1/s1
InChIKeyYGTSCZHWDJPULR-HDOROAAYSA-N
XLogP12.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.01
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate with MolForge

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Related Compounds

5-Fluoro-1-[(4-methyl-2-oxochromen-7-yl)methyl]indole-2,3-dione
CID 71729053
5-(5'-Methoxycarbonyl-2'-methylbiphenyl-4-carbonyl)-1'-methyl-2,3,6,7-tetrahydrospiro[furo[2,3-f]indole-3,4'-piperidine]
CID 21833748
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate
CID 154709507
3,5-dimethylphenyl 3-(1,3-dioxo-5-phenyloctahydro-2H-isoindol-2-yl)benzoate
CID 3583138
5-[2-[2-[4-[3-(1-Adamantyl)-4-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 90440407
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(2-methoxy-5-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221670
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(5-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221672
2-[1-(3-fluoro-2-methoxybenzoyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid
CID 134221707
2-[1-(2-fluoro-5-methylbenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221826
2-[1-(3,5-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221828
2-[1-(2,6-difluorobenzoyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221984
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 145450601

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The IUPAC name of [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate (CID 154709506) is [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate.
What is the SMILES notation for [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The canonical SMILES for [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate is Cc1cc(OC(=O)c2ccc(C=C(F)C[C@@]3(C)C(=O)N(C)c4ccccc43)cc2)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.
What is the InChIKey of [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
The InChIKey is YGTSCZHWDJPULR-HDOROAAYSA-N. The full InChI is InChI=1S/C47H62FNO4/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-26-46(6)27-25-38-30-40(28-35(5)43(38)53-46)52-44(50)37-23-21-36(22-24-37)29-39(48)31-47(7)41-19-9-10-20-42(41)49(8)45(47)51/h9-10,19-24,28-30,32-34H,11-18,25-27,31H2,1-8H3/t33-,34-,46-,47-/m1/s1.
What are the key properties of [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate?
[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate has a molecular weight of 724.01 g/mol, XLogP of 12.37, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[3-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]-2-fluoroprop-1-enyl]benzoate is sourced from PubChem (CID 154709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).