(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C32H40O4 — CID 140637405

IUPAC(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOCCOCOc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O4/c1-22(2)27-7-4-23(5-8-27)6-10-30(33)28-9-11-31(36-21-35-13-12-34-3)29(17-28)32-18-24-14-25(19-32)16-26(15-24)20-32/h4-11,17,22,24-26H,12-16,18-21H2,1-3H3/b10-6+
InChIKeyIEVHWRZPNVLPFL-UXBLZVDNSA-N
MW488.67 g/mol
LogP7.17
Rot. Bonds11

About (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 140637405) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID140637405
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOCCOCOc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H40O4/c1-22(2)27-7-4-23(5-8-27)6-10-30(33)28-9-11-31(36-21-35-13-12-34-3)29(17-28)32-18-24-14-25(19-32)16-26(15-24)20-32/h4-11,17,22,24-26H,12-16,18-21H2,1-3H3/b10-6+
InChIKeyIEVHWRZPNVLPFL-UXBLZVDNSA-N
XLogP7.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
4-[(E)-3-[5-(1-adamantyl)-2-hexoxy-4-(2-methoxyethoxymethoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 25053551
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
CID 67663589
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
CID 22252818
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19566750

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 140637405) is (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is IEVHWRZPNVLPFL-UXBLZVDNSA-N. The full InChI is InChI=1S/C32H40O4/c1-22(2)27-7-4-23(5-8-27)6-10-30(33)28-9-11-31(36-21-35-13-12-34-3)29(17-28)32-18-24-14-25(19-32)16-26(15-24)20-32/h4-11,17,22,24-26H,12-16,18-21H2,1-3H3/b10-6+.
What are the key properties of (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 488.67 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 140637405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).