CID 24822484

C38H36N2O4 — CID 24822484

IUPAC—
SMILESCOc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H]2CCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C38H36N2O4/c1-39-22-27(21-24-12-16-28(43-2)17-13-24)35(41)37(23-39)34(26-14-18-29(44-3)19-15-26)32-11-6-20-40(32)38(37)31-10-5-8-25-7-4-9-30(33(25)31)36(38)42/h4-5,7-10,12-19,21,32,34H,6,11,20,22-23H2,1-3H3/b27-21+/t32-,34+,37+,38+/m1/s1
InChIKeyJAWSKMXWQGHFNP-VDDJYOBVSA-N
MW584.72 g/mol
LogP6.09
Rot. Bonds4

About CID 24822484

CID 24822484 (PubChem CID 24822484) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol.

Molecular Properties

Compound NameCID 24822484
PubChem CID24822484
Molecular FormulaC38H36N2O4
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC Name—
SMILESCOc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H]2CCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C38H36N2O4/c1-39-22-27(21-24-12-16-28(43-2)17-13-24)35(41)37(23-39)34(26-14-18-29(44-3)19-15-26)32-11-6-20-40(32)38(37)31-10-5-8-25-7-4-9-30(33(25)31)36(38)42/h4-5,7-10,12-19,21,32,34H,6,11,20,22-23H2,1-3H3/b27-21+/t32-,34+,37+,38+/m1/s1
InChIKeyJAWSKMXWQGHFNP-VDDJYOBVSA-N
XLogP6.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24822484?
The IUPAC name of CID 24822484 (CID 24822484) is not available.
What is the SMILES notation for CID 24822484?
The canonical SMILES for CID 24822484 is COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H]2CCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of CID 24822484?
The InChIKey is JAWSKMXWQGHFNP-VDDJYOBVSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-39-22-27(21-24-12-16-28(43-2)17-13-24)35(41)37(23-39)34(26-14-18-29(44-3)19-15-26)32-11-6-20-40(32)38(37)31-10-5-8-25-7-4-9-30(33(25)31)36(38)42/h4-5,7-10,12-19,21,32,34H,6,11,20,22-23H2,1-3H3/b27-21+/t32-,34+,37+,38+/m1/s1.
What are the key properties of CID 24822484?
CID 24822484 has a molecular weight of 584.72 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24822484 is sourced from PubChem (CID 24822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).