sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride

C25H23Cl3NNaO5 — CID 173362845

IUPACsodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
SMILESC=CCOc1ccc(CC(=O)O)cc1Cl.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C14H11Cl2NO2.C11H11ClO3.Na.H/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;;/h1-7,17H,8H2,(H,18,19);2-4,6H,1,5,7H2,(H,13,14);;/q;;+1;-1
InChIKeyKANNUAFJZCITMW-UHFFFAOYSA-N
MW546.81 g/mol
LogP4.01
Rot. Bonds9

About sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride

sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride (PubChem CID 173362845) has the molecular formula C25H23Cl3NNaO5 and a molecular weight of 546.81 g/mol. Its IUPAC name is sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
PubChem CID173362845
Molecular FormulaC25H23Cl3NNaO5
Molecular Weight546.81 g/mol
Exact Mass545.05
IUPAC Namesodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
SMILESC=CCOc1ccc(CC(=O)O)cc1Cl.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[H-].[Na+]
InChIInChI=1S/C14H11Cl2NO2.C11H11ClO3.Na.H/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;;/h1-7,17H,8H2,(H,18,19);2-4,6H,1,5,7H2,(H,13,14);;/q;;+1;-1
InChIKeyKANNUAFJZCITMW-UHFFFAOYSA-N
XLogP4.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.81
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;morpholine
CID 13042167
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
CID 87829814
CID 87829814
methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
CID 12796233
2-[2-(2,6-dichloro-4-methoxyanilino)phenyl]acetic acid
CID 14389786
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 88722035
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
CID 141066385

Frequently Asked Questions

What is the IUPAC name of sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride?
The IUPAC name of sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride (CID 173362845) is sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride.
What is the SMILES notation for sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride?
The canonical SMILES for sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride is C=CCOc1ccc(CC(=O)O)cc1Cl.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride?
The InChIKey is KANNUAFJZCITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2.C11H11ClO3.Na.H/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;;/h1-7,17H,8H2,(H,18,19);2-4,6H,1,5,7H2,(H,13,14);;/q;;+1;-1.
What are the key properties of sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride?
sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride has a molecular weight of 546.81 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride is sourced from PubChem (CID 173362845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).