4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride

C24H25ClO2 — CID 139908702

IUPAC4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
SMILESO=C(Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1
InChIInChI=1S/C24H25ClO2/c25-23(26)20-6-7-21(22(11-20)27-15-16-4-2-1-3-5-16)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-15H2
InChIKeyBCSNMRXHJRONCR-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.11
Rot. Bonds5

About 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride

4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride (PubChem CID 139908702) has the molecular formula C24H25ClO2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
PubChem CID139908702
Molecular FormulaC24H25ClO2
Molecular Weight380.92 g/mol
Exact Mass380.15
IUPAC Name4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
SMILESO=C(Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1
InChIInChI=1S/C24H25ClO2/c25-23(26)20-6-7-21(22(11-20)27-15-16-4-2-1-3-5-16)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-15H2
InChIKeyBCSNMRXHJRONCR-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(1-adamantyl)-3-phenylmethoxyphenyl]diselanyl]-2-phenylmethoxyphenyl]adamantane
CID 87929939
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
6-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]selanylpyridine-3-carboxylic acid
CID 10673818
4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 70191879
[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
CID 67209081
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
CID 67209072
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
N-(2-phenylmethoxyphenyl)adamantane-1-carboxamide
CID 10784818
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
CID 23577140
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride?
The IUPAC name of 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride (CID 139908702) is 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride?
The canonical SMILES for 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride is O=C(Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride?
The InChIKey is BCSNMRXHJRONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO2/c25-23(26)20-6-7-21(22(11-20)27-15-16-4-2-1-3-5-16)24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,11,17-19H,8-10,12-15H2.
What are the key properties of 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride?
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride has a molecular weight of 380.92 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 139908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).