3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid

C36H40O5 — CID 173068422

IUPAC3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)cc(OC)c(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC
InChIInChI=1S/C36H40O5/c1-4-29-27(11-13-33(37)38)18-32(39-2)34(35(29)40-3)28-10-12-31(41-22-23-8-6-5-7-9-23)30(17-28)36-19-24-14-25(20-36)16-26(15-24)21-36/h5-13,17-18,24-26H,4,14-16,19-22H2,1-3H3,(H,37,38)
InChIKeyIGQQSCGKUVYXNA-UHFFFAOYSA-N
MW552.71 g/mol
LogP8.08
Rot. Bonds10

About 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid

3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 173068422) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID173068422
Molecular FormulaC36H40O5
Molecular Weight552.71 g/mol
Exact Mass552.29
IUPAC Name3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCc1c(C=CC(=O)O)cc(OC)c(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC
InChIInChI=1S/C36H40O5/c1-4-29-27(11-13-33(37)38)18-32(39-2)34(35(29)40-3)28-10-12-31(41-22-23-8-6-5-7-9-23)30(17-28)36-19-24-14-25(20-36)16-26(15-24)21-36/h5-13,17-18,24-26H,4,14-16,19-22H2,1-3H3,(H,37,38)
InChIKeyIGQQSCGKUVYXNA-UHFFFAOYSA-N
XLogP8.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3-methylphenyl]prop-2-enoic acid
CID 67389605
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-enoic acid
CID 22134784
ethyl 3-[3-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-5-chloro-2-ethoxyphenyl]prop-2-enoate
CID 77277185
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
2-(1-adamantyl)-4-[3-[(E)-2-carboxyethenyl]-4-methoxyphenyl]phenolate
CID 54719344
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
CID 54719343
(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
[5-(1-adamantyl)-2-methoxy-4-phenylmethoxyphenyl]boronic acid
CID 67209081
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
1-(5-bromo-4-methoxy-2-phenylmethoxyphenyl)adamantane
CID 67209072

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid (CID 173068422) is 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid is CCc1c(C=CC(=O)O)cc(OC)c(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)c1OC.
What is the InChIKey of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is IGQQSCGKUVYXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O5/c1-4-29-27(11-13-33(37)38)18-32(39-2)34(35(29)40-3)28-10-12-31(41-22-23-8-6-5-7-9-23)30(17-28)36-19-24-14-25(20-36)16-26(15-24)21-36/h5-13,17-18,24-26H,4,14-16,19-22H2,1-3H3,(H,37,38).
What are the key properties of 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid?
3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 552.71 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-2-ethyl-3,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 173068422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).