(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid

C29H30O4 — CID 46834948

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OC(=O)C3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H30O4/c30-27(31)10-3-18-1-4-22(5-2-18)24-8-9-26(33-28(32)23-6-7-23)25(14-24)29-15-19-11-20(16-29)13-21(12-19)17-29/h1-5,8-10,14,19-21,23H,6-7,11-13,15-17H2,(H,30,31)/b10-3+
InChIKeyJDRVDHXXFFEWJL-XCVCLJGOSA-N
MW442.56 g/mol
LogP6.23
Rot. Bonds6

About (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 46834948) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID46834948
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OC(=O)C3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H30O4/c30-27(31)10-3-18-1-4-22(5-2-18)24-8-9-26(33-28(32)23-6-7-23)25(14-24)29-15-19-11-20(16-29)13-21(12-19)17-29/h1-5,8-10,14,19-21,23H,6-7,11-13,15-17H2,(H,30,31)/b10-3+
InChIKeyJDRVDHXXFFEWJL-XCVCLJGOSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid (CID 46834948) is (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OC(=O)C3CC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is JDRVDHXXFFEWJL-XCVCLJGOSA-N. The full InChI is InChI=1S/C29H30O4/c30-27(31)10-3-18-1-4-22(5-2-18)24-8-9-26(33-28(32)23-6-7-23)25(14-24)29-15-19-11-20(16-29)13-21(12-19)17-29/h1-5,8-10,14,19-21,23H,6-7,11-13,15-17H2,(H,30,31)/b10-3+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-(cyclopropanecarbonyloxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46834948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).