CID 162335511

C21H21NNaO3 — CID 162335511

IUPAC—
SMILESCCCCC(=O)Oc1ccc(OCc2ccc3ccccc3n2)cc1.[Na]
InChIInChI=1S/C21H21NO3.Na/c1-2-3-8-21(23)25-19-13-11-18(12-14-19)24-15-17-10-9-16-6-4-5-7-20(16)22-17;/h4-7,9-14H,2-3,8,15H2,1H3;
InChIKeyNFUGHVPOSCBITD-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.53
Rot. Bonds7

About CID 162335511

CID 162335511 (PubChem CID 162335511) has the molecular formula C21H21NNaO3 and a molecular weight of 358.39 g/mol.

Molecular Properties

Compound NameCID 162335511
PubChem CID162335511
Molecular FormulaC21H21NNaO3
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name—
SMILESCCCCC(=O)Oc1ccc(OCc2ccc3ccccc3n2)cc1.[Na]
InChIInChI=1S/C21H21NO3.Na/c1-2-3-8-21(23)25-19-13-11-18(12-14-19)24-15-17-10-9-16-6-4-5-7-20(16)22-17;/h4-7,9-14H,2-3,8,15H2,1H3;
InChIKeyNFUGHVPOSCBITD-UHFFFAOYSA-N
XLogP4.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-pentyl-4-(quinolin-2-ylmethoxy)aniline
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4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
methyl 4-[4-[methyl-[2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]amino]phenyl]butanoate
CID 67760741
S-ethyl 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanethioate
CID 19069071
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
O-[1-[4-(quinolin-2-ylmethoxy)phenyl]nonyl]hydroxylamine
CID 10786723

Frequently Asked Questions

What is the IUPAC name of CID 162335511?
The IUPAC name of CID 162335511 (CID 162335511) is not available.
What is the SMILES notation for CID 162335511?
The canonical SMILES for CID 162335511 is CCCCC(=O)Oc1ccc(OCc2ccc3ccccc3n2)cc1.[Na].
What is the InChIKey of CID 162335511?
The InChIKey is NFUGHVPOSCBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3.Na/c1-2-3-8-21(23)25-19-13-11-18(12-14-19)24-15-17-10-9-16-6-4-5-7-20(16)22-17;/h4-7,9-14H,2-3,8,15H2,1H3;.
What are the key properties of CID 162335511?
CID 162335511 has a molecular weight of 358.39 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162335511 is sourced from PubChem (CID 162335511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).