2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid

C21H23NO5 — CID 173494500

IUPAC2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(OCC(=NOC)c2cccc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C21H23NO5/c1-4-16(21(23)24)12-15-8-10-18(11-9-15)27-14-20(22-26-3)17-6-5-7-19(13-17)25-2/h5-13H,4,14H2,1-3H3,(H,23,24)
InChIKeyQSNXICQGJFOMFL-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.00
Rot. Bonds9

About 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid

2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid (PubChem CID 173494500) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid
PubChem CID173494500
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(OCC(=NOC)c2cccc(OC)c2)cc1)C(=O)O
InChIInChI=1S/C21H23NO5/c1-4-16(21(23)24)12-15-8-10-18(11-9-15)27-14-20(22-26-3)17-6-5-7-19(13-17)25-2/h5-13H,4,14H2,1-3H3,(H,23,24)
InChIKeyQSNXICQGJFOMFL-UHFFFAOYSA-N
XLogP4.00
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methoxy-1-(3-methoxyphenyl)propan-1-imine
CID 20642400
4-[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenoxy]benzaldehyde
CID 87106577
2-[3-[4-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 144798742
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
N-[1-(3-methoxyphenyl)propylidene]hydroxylamine
CID 159100892
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxybenzamide
CID 5412030
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
(E)-3-[4-(methoxymethoxy)phenyl]-2-(methoxymethyl)prop-2-enoic acid
CID 23017856
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid (CID 173494500) is 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(OCC(=NOC)c2cccc(OC)c2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid?
The InChIKey is QSNXICQGJFOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-16(21(23)24)12-15-8-10-18(11-9-15)27-14-20(22-26-3)17-6-5-7-19(13-17)25-2/h5-13H,4,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid?
2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid has a molecular weight of 369.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methoxyimino-2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 173494500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).