1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C30H35NO7 — CID 158898811

IUPAC1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1cccc(C(c2cccc(OC)c2C)C(C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)c1C
InChIInChI=1S/C30H35NO7/c1-17(16-23(32)28-29(33)26(37-7)14-15-31-28)30(34)38-20(4)27(21-10-8-12-24(35-5)18(21)2)22-11-9-13-25(36-6)19(22)3/h8-15,17,20,27,33H,16H2,1-7H3/t17-,20?/m1/s1
InChIKeyJFEAXSDWKXRXRC-DIAVIDTQSA-N
MW521.61 g/mol
LogP5.40
Rot. Bonds11

About 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158898811) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID158898811
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1cccc(C(c2cccc(OC)c2C)C(C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)c1C
InChIInChI=1S/C30H35NO7/c1-17(16-23(32)28-29(33)26(37-7)14-15-31-28)30(34)38-20(4)27(21-10-8-12-24(35-5)18(21)2)22-11-9-13-25(36-6)19(22)3/h8-15,17,20,27,33H,16H2,1-7H3/t17-,20?/m1/s1
InChIKeyJFEAXSDWKXRXRC-DIAVIDTQSA-N
XLogP5.40
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[(2S,3S)-4-methyl-3-(2-methylphenyl)pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158422608
[(1R,2S)-1-(2-methoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160757988
[(2S)-1,1-bis(4-methoxy-3-methylphenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 159699608
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147022433
[(2R,3R)-3-[2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160903425
[(1R,2R)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161267229
[(2S,3S)-3-(2,4-dimethylphenyl)butan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157306977
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157110644
[(2S,3R)-4,4-dimethyl-3-phenoxypentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162013694
[(2S,3R)-3-(4-fluorophenoxy)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160638416
[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158320487
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158587666

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158898811) is 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1cccc(C(c2cccc(OC)c2C)C(C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2O)c1C.
What is the InChIKey of 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is JFEAXSDWKXRXRC-DIAVIDTQSA-N. The full InChI is InChI=1S/C30H35NO7/c1-17(16-23(32)28-29(33)26(37-7)14-15-31-28)30(34)38-20(4)27(21-10-8-12-24(35-5)18(21)2)22-11-9-13-25(36-6)19(22)3/h8-15,17,20,27,33H,16H2,1-7H3/t17-,20?/m1/s1.
What are the key properties of 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 521.61 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methoxy-2-methylphenyl)propan-2-yl (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158898811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).