1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate

C35H38O6 — CID 175433710

IUPAC1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c(C)c3)Cc3ccccc3C2)cc1C
InChIInChI=1S/C35H38O6/c1-7-33(36)40-25(5)21-38-31-15-13-29(17-23(31)3)35(19-27-11-9-10-12-28(27)20-35)30-14-16-32(24(4)18-30)39-22-26(6)41-34(37)8-2/h7-18,25-26H,1-2,19-22H2,3-6H3
InChIKeyFTCFVQCGNLQTRF-UHFFFAOYSA-N
MW554.68 g/mol
LogP6.38
Rot. Bonds12

About 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate

1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate (PubChem CID 175433710) has the molecular formula C35H38O6 and a molecular weight of 554.68 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate
PubChem CID175433710
Molecular FormulaC35H38O6
Molecular Weight554.68 g/mol
Exact Mass554.27
IUPAC Name1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c(C)c3)Cc3ccccc3C2)cc1C
InChIInChI=1S/C35H38O6/c1-7-33(36)40-25(5)21-38-31-15-13-29(17-23(31)3)35(19-27-11-9-10-12-28(27)20-35)30-14-16-32(24(4)18-30)39-22-26(6)41-34(37)8-2/h7-18,25-26H,1-2,19-22H2,3-6H3
InChIKeyFTCFVQCGNLQTRF-UHFFFAOYSA-N
XLogP6.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate
CID 102581574
1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate
CID 174977604
[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
[3-methyl-4-[4-(3-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxybutoxy)benzoate
CID 142724738
1-[2-methyl-4-[1-[3-methyl-4-[2-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 59739140
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-[4-[9-[4-(2-hydroxyethoxy)-3-methylphenyl]-10H-anthracen-9-yl]-2-methylphenoxy]ethanol;1-[4-[9-[4-(2-hydroxypropoxy)-3-methylphenyl]-10H-anthracen-9-yl]-2-methylphenoxy]propan-2-ol
CID 160930639
1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
CID 20746543
1,1'-biphenyl;1-ethoxyethyl prop-2-enoate
CID 174728082
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]propan-2-yl 2-methylprop-2-enoate;1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]propan-2-yl prop-2-enoate;1-[4-(N-(4-phenylphenyl)anilino)phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 160871173

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate (CID 175433710) is 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c(C)c3)Cc3ccccc3C2)cc1C.
What is the InChIKey of 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate?
The InChIKey is FTCFVQCGNLQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O6/c1-7-33(36)40-25(5)21-38-31-15-13-29(17-23(31)3)35(19-27-11-9-10-12-28(27)20-35)30-14-16-32(24(4)18-30)39-22-26(6)41-34(37)8-2/h7-18,25-26H,1-2,19-22H2,3-6H3.
What are the key properties of 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate?
1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate has a molecular weight of 554.68 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 175433710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).