sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate

C24H21F2NaO6 — CID 58556803

IUPACsodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate
SMILESCOc1ccc(/C=C/C(=O)C(CCC(=O)[O-])C(=O)/C=C/c2ccc(CO)c(F)c2)cc1F.[Na+]
InChIInChI=1S/C24H22F2O6.Na/c1-32-23-10-5-16(13-20(23)26)4-9-22(29)18(7-11-24(30)31)21(28)8-3-15-2-6-17(14-27)19(25)12-15;/h2-6,8-10,12-13,18,27H,7,11,14H2,1H3,(H,30,31);/q;+1/p-1/b8-3+,9-4+;
InChIKeyRBGOSHSMCVMQTO-OHBYXFRFSA-M
MW466.41 g/mol
LogP-0.52
Rot. Bonds11

About sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate

sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate (PubChem CID 58556803) has the molecular formula C24H21F2NaO6 and a molecular weight of 466.41 g/mol. Its IUPAC name is sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate.

Molecular Properties

Compound Namesodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate
PubChem CID58556803
Molecular FormulaC24H21F2NaO6
Molecular Weight466.41 g/mol
Exact Mass466.12
IUPAC Namesodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate
SMILESCOc1ccc(/C=C/C(=O)C(CCC(=O)[O-])C(=O)/C=C/c2ccc(CO)c(F)c2)cc1F.[Na+]
InChIInChI=1S/C24H22F2O6.Na/c1-32-23-10-5-16(13-20(23)26)4-9-22(29)18(7-11-24(30)31)21(28)8-3-15-2-6-17(14-27)19(25)12-15;/h2-6,8-10,12-13,18,27H,7,11,14H2,1H3,(H,30,31);/q;+1/p-1/b8-3+,9-4+;
InChIKeyRBGOSHSMCVMQTO-OHBYXFRFSA-M
XLogP-0.52
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-[3,4-bis(hydroxymethyl)phenyl]-4-butyl-7-(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123338406
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylprop-2-enamide
CID 61039442
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9228072
(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822334
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate?
The IUPAC name of sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate (CID 58556803) is sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate.
What is the SMILES notation for sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate?
The canonical SMILES for sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate is COc1ccc(/C=C/C(=O)C(CCC(=O)[O-])C(=O)/C=C/c2ccc(CO)c(F)c2)cc1F.[Na+].
What is the InChIKey of sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate?
The InChIKey is RBGOSHSMCVMQTO-OHBYXFRFSA-M. The full InChI is InChI=1S/C24H22F2O6.Na/c1-32-23-10-5-16(13-20(23)26)4-9-22(29)18(7-11-24(30)31)21(28)8-3-15-2-6-17(14-27)19(25)12-15;/h2-6,8-10,12-13,18,27H,7,11,14H2,1H3,(H,30,31);/q;+1/p-1/b8-3+,9-4+;.
What are the key properties of sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate?
sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate has a molecular weight of 466.41 g/mol, XLogP of -0.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-[(E)-3-[3-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoyl]-7-(3-fluoro-4-methoxyphenyl)-5-oxohept-6-enoate is sourced from PubChem (CID 58556803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).