CID 67726997

C39H34N2NaO4 — CID 67726997

IUPAC—
SMILESO=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na]
InChIInChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);
InChIKeyCJTYGNQNDVVQRD-UHFFFAOYSA-N
MW617.70 g/mol
LogP8.12
Rot. Bonds9

About CID 67726997

CID 67726997 (PubChem CID 67726997) has the molecular formula C39H34N2NaO4 and a molecular weight of 617.70 g/mol.

Molecular Properties

Compound NameCID 67726997
PubChem CID67726997
Molecular FormulaC39H34N2NaO4
Molecular Weight617.70 g/mol
Exact Mass617.24
IUPAC Name—
SMILESO=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na]
InChIInChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);
InChIKeyCJTYGNQNDVVQRD-UHFFFAOYSA-N
XLogP8.12
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 67726997 with MolForge

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

Launch Full Analysis

Related Compounds

4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexan-1-ol
CID 10698227
methyl 1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentane-1-carboxylate
CID 15052569
2-[1-[4-(quinolin-2-ylmethoxy)phenyl]cycloheptyl]acetic acid
CID 57179781
cyclopropyl 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 123636048
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
N-benzylsulfonyl-N-[1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentyl]acetamide
CID 57211535
ethane;methane;2-(3-methyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)phenol
CID 143292387
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700

Frequently Asked Questions

What is the IUPAC name of CID 67726997?
The IUPAC name of CID 67726997 (CID 67726997) is not available.
What is the SMILES notation for CID 67726997?
The canonical SMILES for CID 67726997 is O=C(O)C1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.[Na].
What is the InChIKey of CID 67726997?
The InChIKey is CJTYGNQNDVVQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O4.Na/c42-38(43)29-21-23-39(24-22-29,30-11-17-34(18-12-30)44-25-32-15-9-27-5-1-3-7-36(27)40-32)31-13-19-35(20-14-31)45-26-33-16-10-28-6-2-4-8-37(28)41-33;/h1-20,29H,21-26H2,(H,42,43);.
What are the key properties of CID 67726997?
CID 67726997 has a molecular weight of 617.70 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67726997 is sourced from PubChem (CID 67726997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).