phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate

C28H31NO4 — CID 126664130

IUPACphenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
SMILESCOc1c(C(C)N2CCCC2)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C28H31NO4/c1-20-26(28(30)33-23-14-8-5-9-15-23)25(32-19-22-12-6-4-7-13-22)18-24(27(20)31-3)21(2)29-16-10-11-17-29/h4-9,12-15,18,21H,10-11,16-17,19H2,1-3H3
InChIKeyGPGBLKVGDXIQJN-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.96
Rot. Bonds8

About phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate

phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate (PubChem CID 126664130) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
PubChem CID126664130
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Namephenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
SMILESCOc1c(C(C)N2CCCC2)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C
InChIInChI=1S/C28H31NO4/c1-20-26(28(30)33-23-14-8-5-9-15-23)25(32-19-22-12-6-4-7-13-22)18-24(27(20)31-3)21(2)29-16-10-11-17-29/h4-9,12-15,18,21H,10-11,16-17,19H2,1-3H3
InChIKeyGPGBLKVGDXIQJN-UHFFFAOYSA-N
XLogP5.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
CID 134955481
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126585934
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate?
The IUPAC name of phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate (CID 126664130) is phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate.
What is the SMILES notation for phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate?
The canonical SMILES for phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate is COc1c(C(C)N2CCCC2)cc(OCc2ccccc2)c(C(=O)Oc2ccccc2)c1C.
What is the InChIKey of phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate?
The InChIKey is GPGBLKVGDXIQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-20-26(28(30)33-23-14-8-5-9-15-23)25(32-19-22-12-6-4-7-13-22)18-24(27(20)31-3)21(2)29-16-10-11-17-29/h4-9,12-15,18,21H,10-11,16-17,19H2,1-3H3.
What are the key properties of phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate?
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate has a molecular weight of 445.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate is sourced from PubChem (CID 126664130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).