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

C33H39NO5 — CID 46239562

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OC(=O)CCCN3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C33H39NO5/c35-31(36)10-5-23-3-6-27(7-4-23)28-8-9-30(39-32(37)2-1-11-34-12-14-38-15-13-34)29(19-28)33-20-24-16-25(21-33)18-26(17-24)22-33/h3-10,19,24-26H,1-2,11-18,20-22H2,(H,35,36)/b10-5+
InChIKeyGEFCKJVNGMXTQZ-BJMVGYQFSA-N
MW529.68 g/mol
LogP5.94
Rot. Bonds9

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

(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 46239562) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID46239562
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OC(=O)CCCN3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C33H39NO5/c35-31(36)10-5-23-3-6-27(7-4-23)28-8-9-30(39-32(37)2-1-11-34-12-14-38-15-13-34)29(19-28)33-20-24-16-25(21-33)18-26(17-24)22-33/h3-10,19,24-26H,1-2,11-18,20-22H2,(H,35,36)/b10-5+
InChIKeyGEFCKJVNGMXTQZ-BJMVGYQFSA-N
XLogP5.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid (CID 46239562) is (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OC(=O)CCCN3CCOCC3)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is GEFCKJVNGMXTQZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C33H39NO5/c35-31(36)10-5-23-3-6-27(7-4-23)28-8-9-30(39-32(37)2-1-11-34-12-14-38-15-13-34)29(19-28)33-20-24-16-25(21-33)18-26(17-24)22-33/h3-10,19,24-26H,1-2,11-18,20-22H2,(H,35,36)/b10-5+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 529.68 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-(4-morpholin-4-ylbutanoyloxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46239562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).