sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

C24H23N2NaO4 — CID 59430929

IUPACsodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C(=O)[O-])cc3)n2)cc1.[Na+]
InChIInChI=1S/C24H24N2O4.Na/c1-17-5-11-21(12-6-17)23(27)22-13-15-26(25-22)14-3-4-19-7-9-20(10-8-19)16-30-18(2)24(28)29;/h3-13,15,18H,14,16H2,1-2H3,(H,28,29);/q;+1/p-1/b4-3+;/t18-;/m1./s1
InChIKeyZZJLGHLKZOWKKC-YAGYZJDNSA-M
MW426.45 g/mol
LogP-0.21
Rot. Bonds9

About sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate

sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (PubChem CID 59430929) has the molecular formula C24H23N2NaO4 and a molecular weight of 426.45 g/mol. Its IUPAC name is sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namesodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
PubChem CID59430929
Molecular FormulaC24H23N2NaO4
Molecular Weight426.45 g/mol
Exact Mass426.16
IUPAC Namesodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C(=O)[O-])cc3)n2)cc1.[Na+]
InChIInChI=1S/C24H24N2O4.Na/c1-17-5-11-21(12-6-17)23(27)22-13-15-26(25-22)14-3-4-19-7-9-20(10-8-19)16-30-18(2)24(28)29;/h3-13,15,18H,14,16H2,1-2H3,(H,28,29);/q;+1/p-1/b4-3+;/t18-;/m1./s1
InChIKeyZZJLGHLKZOWKKC-YAGYZJDNSA-M
XLogP-0.21
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal
CID 59569639
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430982
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366
(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792843
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430835

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The IUPAC name of sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate (CID 59430929) is sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate.
What is the SMILES notation for sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The canonical SMILES for sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is Cc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C(=O)[O-])cc3)n2)cc1.[Na+].
What is the InChIKey of sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
The InChIKey is ZZJLGHLKZOWKKC-YAGYZJDNSA-M. The full InChI is InChI=1S/C24H24N2O4.Na/c1-17-5-11-21(12-6-17)23(27)22-13-15-26(25-22)14-3-4-19-7-9-20(10-8-19)16-30-18(2)24(28)29;/h3-13,15,18H,14,16H2,1-2H3,(H,28,29);/q;+1/p-1/b4-3+;/t18-;/m1./s1.
What are the key properties of sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate?
sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate has a molecular weight of 426.45 g/mol, XLogP of -0.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 59430929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).