3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid

C35H38O3 — CID 67389605

IUPAC3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1C
InChIInChI=1S/C35H38O3/c1-3-30-23(2)31(12-9-28(30)11-14-34(36)37)29-10-13-33(38-22-24-7-5-4-6-8-24)32(18-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h4-14,18,25-27H,3,15-17,19-22H2,1-2H3,(H,36,37)
InChIKeyGIXXHPGUBQIBED-UHFFFAOYSA-N
MW506.69 g/mol
LogP8.37
Rot. Bonds8

About 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid

3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid (PubChem CID 67389605) has the molecular formula C35H38O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
PubChem CID67389605
Molecular FormulaC35H38O3
Molecular Weight506.69 g/mol
Exact Mass506.28
IUPAC Name3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1C
InChIInChI=1S/C35H38O3/c1-3-30-23(2)31(12-9-28(30)11-14-34(36)37)29-10-13-33(38-22-24-7-5-4-6-8-24)32(18-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h4-14,18,25-27H,3,15-17,19-22H2,1-2H3,(H,36,37)
InChIKeyGIXXHPGUBQIBED-UHFFFAOYSA-N
XLogP8.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 173068422
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-methoxyphenyl]prop-2-enoate
CID 77277166
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 70922113
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
CID 21362877
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid (CID 67389605) is 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid is CCc1c(C=CC(=O)O)ccc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1C.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid?
The InChIKey is GIXXHPGUBQIBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O3/c1-3-30-23(2)31(12-9-28(30)11-14-34(36)37)29-10-13-33(38-22-24-7-5-4-6-8-24)32(18-29)35-19-25-15-26(20-35)17-27(16-25)21-35/h4-14,18,25-27H,3,15-17,19-22H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid?
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid has a molecular weight of 506.69 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 67389605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).