(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate

C21H22NO5- — CID 135009567

IUPAC(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N(c1ccccc1)C([O-])c1ccccc1
InChIInChI=1S/C21H22NO5/c1-3-26-19(23)15-18(21(25)27-4-2)22(17-13-9-6-10-14-17)20(24)16-11-7-5-8-12-16/h5-15,20H,3-4H2,1-2H3/q-1/b18-15-
InChIKeyRLXALGZCCFCFRU-SDXDJHTJSA-N
MW368.41 g/mol
LogP2.56
Rot. Bonds8

About (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate

(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate (PubChem CID 135009567) has the molecular formula C21H22NO5- and a molecular weight of 368.41 g/mol. Its IUPAC name is (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate.

Molecular Properties

Compound Name(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate
PubChem CID135009567
Molecular FormulaC21H22NO5-
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N(c1ccccc1)C([O-])c1ccccc1
InChIInChI=1S/C21H22NO5/c1-3-26-19(23)15-18(21(25)27-4-2)22(17-13-9-6-10-14-17)20(24)16-11-7-5-8-12-16/h5-15,20H,3-4H2,1-2H3/q-1/b18-15-
InChIKeyRLXALGZCCFCFRU-SDXDJHTJSA-N
XLogP2.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate?
The IUPAC name of (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate (CID 135009567) is (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate.
What is the SMILES notation for (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate?
The canonical SMILES for (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate is CCOC(=O)/C=C(/C(=O)OCC)N(c1ccccc1)C([O-])c1ccccc1.
What is the InChIKey of (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate?
The InChIKey is RLXALGZCCFCFRU-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H22NO5/c1-3-26-19(23)15-18(21(25)27-4-2)22(17-13-9-6-10-14-17)20(24)16-11-7-5-8-12-16/h5-15,20H,3-4H2,1-2H3/q-1/b18-15-.
What are the key properties of (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate?
(N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate has a molecular weight of 368.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]anilino)-phenylmethanolate is sourced from PubChem (CID 135009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).