(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid

C34H31NO5 — CID 57397539

IUPAC(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCN3C(=O)c4ccccc4C3=O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C34H31NO5/c36-31(37)12-7-21-5-8-25(9-6-21)26-10-11-30(40-20-35-32(38)27-3-1-2-4-28(27)33(35)39)29(16-26)34-17-22-13-23(18-34)15-24(14-22)19-34/h1-12,16,22-24H,13-15,17-20H2,(H,36,37)/b12-7+
InChIKeySSOBJJKOBMODHJ-KPKJPENVSA-N
MW533.62 g/mol
LogP6.55
Rot. Bonds7

About (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 57397539) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid
PubChem CID57397539
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(OCN3C(=O)c4ccccc4C3=O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C34H31NO5/c36-31(37)12-7-21-5-8-25(9-6-21)26-10-11-30(40-20-35-32(38)27-3-1-2-4-28(27)33(35)39)29(16-26)34-17-22-13-23(18-34)15-24(14-22)19-34/h1-12,16,22-24H,13-15,17-20H2,(H,36,37)/b12-7+
InChIKeySSOBJJKOBMODHJ-KPKJPENVSA-N
XLogP6.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid (CID 57397539) is (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(OCN3C(=O)c4ccccc4C3=O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is SSOBJJKOBMODHJ-KPKJPENVSA-N. The full InChI is InChI=1S/C34H31NO5/c36-31(37)12-7-21-5-8-25(9-6-21)26-10-11-30(40-20-35-32(38)27-3-1-2-4-28(27)33(35)39)29(16-26)34-17-22-13-23(18-34)15-24(14-22)19-34/h1-12,16,22-24H,13-15,17-20H2,(H,36,37)/b12-7+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 533.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-4-[(1,3-dioxoisoindol-2-yl)methoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57397539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).