trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid

C30H33NO5 — CID 170283225

IUPACtrans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(N[C@@]3(C(=O)O)C[C@H]3C)cc2COC2Cc3ccccc3C2)cc(OC)c1C
InChIInChI=1S/C30H33NO5/c1-18-16-30(18,29(32)33)31-24-9-10-26(22-14-27(34-3)19(2)28(15-22)35-4)23(11-24)17-36-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,31H,12-13,16-17H2,1-4H3,(H,32,33)/t18-,30+/m1/s1
InChIKeyKBGWZQKXKMPCFY-JJCDCTGGSA-N
MW487.60 g/mol
LogP5.64
Rot. Bonds9

About trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid (PubChem CID 170283225) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
PubChem CID170283225
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Nametrans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(N[C@@]3(C(=O)O)C[C@H]3C)cc2COC2Cc3ccccc3C2)cc(OC)c1C
InChIInChI=1S/C30H33NO5/c1-18-16-30(18,29(32)33)31-24-9-10-26(22-14-27(34-3)19(2)28(15-22)35-4)23(11-24)17-36-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,31H,12-13,16-17H2,1-4H3,(H,32,33)/t18-,30+/m1/s1
InChIKeyKBGWZQKXKMPCFY-JJCDCTGGSA-N
XLogP5.64
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[3-(Cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopropane-1-carboxylic acid
CID 169291904
1-[3-(Cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 169291909
4-[3-(Cyclopentyloxymethyl)-4-(2-fluoro-5-methoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169291992
4-[3-(Cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 169292010
4-[3-(Cyclopentyloxymethyl)-4-(5-cyclopropyloxy-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292014
4-[3-(Cyclopentyloxymethyl)-4-(3-cyclopropyloxy-2-fluoro-5-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292026
4-[3-(Cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)-5-fluoroanilino]oxane-4-carboxylic acid
CID 169292030
(2S,6R)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 169292046
1-[3-(Cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclopentane-1-carboxylic acid
CID 169292070
1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170280480
(2R,6S)-4-[3-(cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 170280630
1-[3-(Cyclopentyloxymethyl)-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]-4-methoxy-4-methylcyclohexane-1-carboxylic acid
CID 170280645

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid (CID 170283225) is trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid is COc1cc(-c2ccc(N[C@@]3(C(=O)O)C[C@H]3C)cc2COC2Cc3ccccc3C2)cc(OC)c1C.
What is the InChIKey of trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is KBGWZQKXKMPCFY-JJCDCTGGSA-N. The full InChI is InChI=1S/C30H33NO5/c1-18-16-30(18,29(32)33)31-24-9-10-26(22-14-27(34-3)19(2)28(15-22)35-4)23(11-24)17-36-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,31H,12-13,16-17H2,1-4H3,(H,32,33)/t18-,30+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 170283225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).