phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate

C27H29NO4 — CID 58493255

IUPACphenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
SMILESCOc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c2c1CN(C(C)C)C2
InChIInChI=1S/C27H29NO4/c1-18(2)28-15-22-23(16-28)26(31-17-20-11-7-5-8-12-20)24(19(3)25(22)30-4)27(29)32-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3
InChIKeyUELYVAZHTILQTJ-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.53
Rot. Bonds7

About phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate

phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 58493255) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
PubChem CID58493255
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namephenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
SMILESCOc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c2c1CN(C(C)C)C2
InChIInChI=1S/C27H29NO4/c1-18(2)28-15-22-23(16-28)26(31-17-20-11-7-5-8-12-20)24(19(3)25(22)30-4)27(29)32-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3
InChIKeyUELYVAZHTILQTJ-UHFFFAOYSA-N
XLogP5.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.53
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 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489

Frequently Asked Questions

What is the IUPAC name of phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate (CID 58493255) is phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate is COc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c2c1CN(C(C)C)C2.
What is the InChIKey of phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is UELYVAZHTILQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-18(2)28-15-22-23(16-28)26(31-17-20-11-7-5-8-12-20)24(19(3)25(22)30-4)27(29)32-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3.
What are the key properties of phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate?
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 58493255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).