(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine

C25H27ClN2O3 — CID 71085299

IUPAC(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine
SMILESC=c1[nH]cc(C(OC)c2cccc(OCc3ccc(Cl)cc3)c2OCC)/c1=C/C=C\N
InChIInChI=1S/C25H27ClN2O3/c1-4-30-25-21(24(29-3)22-15-28-17(2)20(22)8-6-14-27)7-5-9-23(25)31-16-18-10-12-19(26)13-11-18/h5-15,24,28H,2,4,16,27H2,1,3H3/b14-6-,20-8+
InChIKeyZWGHENORYJTJAN-LOSLOISRSA-N
MW438.96 g/mol
LogP4.04
Rot. Bonds9

About (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine

(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine (PubChem CID 71085299) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine
PubChem CID71085299
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine
SMILESC=c1[nH]cc(C(OC)c2cccc(OCc3ccc(Cl)cc3)c2OCC)/c1=C/C=C\N
InChIInChI=1S/C25H27ClN2O3/c1-4-30-25-21(24(29-3)22-15-28-17(2)20(22)8-6-14-27)7-5-9-23(25)31-16-18-10-12-19(26)13-11-18/h5-15,24,28H,2,4,16,27H2,1,3H3/b14-6-,20-8+
InChIKeyZWGHENORYJTJAN-LOSLOISRSA-N
XLogP4.04
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine?
The IUPAC name of (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine (CID 71085299) is (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine.
What is the SMILES notation for (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine?
The canonical SMILES for (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine is C=c1[nH]cc(C(OC)c2cccc(OCc3ccc(Cl)cc3)c2OCC)/c1=C/C=C\N.
What is the InChIKey of (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine?
The InChIKey is ZWGHENORYJTJAN-LOSLOISRSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-4-30-25-21(24(29-3)22-15-28-17(2)20(22)8-6-14-27)7-5-9-23(25)31-16-18-10-12-19(26)13-11-18/h5-15,24,28H,2,4,16,27H2,1,3H3/b14-6-,20-8+.
What are the key properties of (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine?
(Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine has a molecular weight of 438.96 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-3-[4-[[3-[(4-chlorophenyl)methoxy]-2-ethoxyphenyl]-methoxymethyl]-2-methylidene-1H-pyrrol-3-ylidene]prop-1-en-1-amine is sourced from PubChem (CID 71085299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).