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

C30H34O4 — CID 19920676

IUPACmethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
SMILESCOC(=O)c1cccc(/C(C=O)=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)c1
InChIInChI=1S/C30H34O4/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/h4,6-10,14-15,19,21-23H,3,5,11-13,16-18H2,1-2H3/b26-8+
InChIKeyXDSIMRDSLQDEAF-MWRNPHMMSA-N
MW458.60 g/mol
LogP6.16
Rot. Bonds8

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

methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate (PubChem CID 19920676) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
PubChem CID19920676
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namemethyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate
SMILESCOC(=O)c1cccc(/C(C=O)=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)c1
InChIInChI=1S/C30H34O4/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/h4,6-10,14-15,19,21-23H,3,5,11-13,16-18H2,1-2H3/b26-8+
InChIKeyXDSIMRDSLQDEAF-MWRNPHMMSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-hydroxypent-2-en-2-yl]benzoate
CID 19920665
(Z)-5-[3-(1-adamantyl)-4-methoxyphenyl]-2-phenylpent-2-enal
CID 19920635
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
[4-(1-adamantyl)-3-methoxyphenyl]methanol
CID 54143091
(Z)-3-[4-(1-adamantyl)-3-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 19920518
(2E,4Z)-7-[4-(1-adamantyl)-3-hydroxyphenyl]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dienoic acid
CID 19920594
methyl 3-[4-(1-adamantyl)-3-methoxyphenyl]-3-methyl-2H-1-benzofuran-6-carboxylate
CID 15385053
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
[3-[4-(1-adamantyl)-3-methoxyphenyl]-3-hydroxyprop-1-ynyl] benzoate
CID 67573015
methyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethyl]benzoate
CID 23222832

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate?
The IUPAC name of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate (CID 19920676) is methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate?
The canonical SMILES for methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate is COC(=O)c1cccc(/C(C=O)=C/CCc2ccc(C34CC5CC(CC(C5)C3)C4)c(OC)c2)c1.
What is the InChIKey of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate?
The InChIKey is XDSIMRDSLQDEAF-MWRNPHMMSA-N. The full InChI is InChI=1S/C30H34O4/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/h4,6-10,14-15,19,21-23H,3,5,11-13,16-18H2,1-2H3/b26-8+.
What are the key properties of methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate?
methyl 3-[(Z)-5-[4-(1-adamantyl)-3-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate has a molecular weight of 458.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 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-oxopent-2-en-2-yl]benzoate is sourced from PubChem (CID 19920676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).