methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate

C30H36O4 — CID 19920665

IUPACmethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
SMILESCOC(=O)c1cccc(/C(=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)CO)c1
InChIInChI=1S/C30H36O4/c1-33-28-14-20(5-3-8-26(19-31)24-6-4-7-25(15-24)29(32)34-2)9-10-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30/h4,6-10,14-15,21-23,31H,3,5,11-13,16-19H2,1-2H3/b26-8+
InChIKeyMRXVZHQQWNPGTJ-MWRNPHMMSA-N
MW460.61 g/mol
LogP5.96
Rot. Bonds8

About methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate

methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate (PubChem CID 19920665) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
PubChem CID19920665
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Namemethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
SMILESCOC(=O)c1cccc(/C(=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)CO)c1
InChIInChI=1S/C30H36O4/c1-33-28-14-20(5-3-8-26(19-31)24-6-4-7-25(15-24)29(32)34-2)9-10-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30/h4,6-10,14-15,21-23,31H,3,5,11-13,16-19H2,1-2H3/b26-8+
InChIKeyMRXVZHQQWNPGTJ-MWRNPHMMSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
CID 19920676
5-[4-(1-adamantyl)-3-methoxyphenyl]-2-phenylpent-2-enoic acid
CID 67693757
ethyl 5-[4-(1-adamantyl)-3-methoxyphenyl]-2-(3-bromophenyl)pent-2-enoate
CID 54173443
2-(1-adamantyl)-5-[5-hydroxy-4-[3-(trifluoromethyl)phenyl]pent-3-enyl]phenol
CID 173323781
[4-(1-adamantyl)-3-methoxyphenyl]methanol
CID 54143091
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19920724
methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
CID 15385053
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 19920518
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
CID 67573015

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate?
The IUPAC name of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate (CID 19920665) is methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate?
The canonical SMILES for methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate is COC(=O)c1cccc(/C(=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)CO)c1.
What is the InChIKey of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate?
The InChIKey is MRXVZHQQWNPGTJ-MWRNPHMMSA-N. The full InChI is InChI=1S/C30H36O4/c1-33-28-14-20(5-3-8-26(19-31)24-6-4-7-25(15-24)29(32)34-2)9-10-27(28)30-16-21-11-22(17-30)13-23(12-21)18-30/h4,6-10,14-15,21-23,31H,3,5,11-13,16-19H2,1-2H3/b26-8+.
What are the key properties of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate?
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate has a molecular weight of 460.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate is sourced from PubChem (CID 19920665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).