(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid

C50H56N6O4 — CID 158521077

IUPAC(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)c2nn(CC(CC)CCCC)nc12)C(=O)O
InChIInChI=1S/C50H56N6O4/c1-7-10-12-13-33-54-39(19-15-37-16-20-40(21-17-37)56(41-22-27-43(59-5)28-23-41)42-24-29-44(60-6)30-25-42)26-32-47(54)45-31-18-38(34-46(51-4)50(57)58)48-49(45)53-55(52-48)35-36(9-3)14-11-8-2/h15-32,34,36H,7-14,33,35H2,1-3,5-6H3,(H,57,58)/b19-15+,46-34-
InChIKeyHMFJKMMDMWGLNZ-OUYLKALISA-N
MW805.04 g/mol
LogP12.70
Rot. Bonds21

About (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid

(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 158521077) has the molecular formula C50H56N6O4 and a molecular weight of 805.04 g/mol. Its IUPAC name is (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid
PubChem CID158521077
Molecular FormulaC50H56N6O4
Molecular Weight805.04 g/mol
Exact Mass804.44
IUPAC Name(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)c2nn(CC(CC)CCCC)nc12)C(=O)O
InChIInChI=1S/C50H56N6O4/c1-7-10-12-13-33-54-39(19-15-37-16-20-40(21-17-37)56(41-22-27-43(59-5)28-23-41)42-24-29-44(60-6)30-25-42)26-32-47(54)45-31-18-38(34-46(51-4)50(57)58)48-49(45)53-55(52-48)35-36(9-3)14-11-8-2/h15-32,34,36H,7-14,33,35H2,1-3,5-6H3,(H,57,58)/b19-15+,46-34-
InChIKeyHMFJKMMDMWGLNZ-OUYLKALISA-N
XLogP12.70
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.04
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
CID 161190800
(Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 157247950
(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile
CID 144684328
(Z)-3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-isocyanoprop-2-enoic acid
CID 123680775
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 58660268
(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349811
4-[2-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
CID 154601054
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
2-[2-(4-methoxyphenyl)ethenyl]-1-nonylbenzimidazole
CID 5088588

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid (CID 158521077) is (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)c2nn(CC(CC)CCCC)nc12)C(=O)O.
What is the InChIKey of (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid?
The InChIKey is HMFJKMMDMWGLNZ-OUYLKALISA-N. The full InChI is InChI=1S/C50H56N6O4/c1-7-10-12-13-33-54-39(19-15-37-16-20-40(21-17-37)56(41-22-27-43(59-5)28-23-41)42-24-29-44(60-6)30-25-42)26-32-47(54)45-31-18-38(34-46(51-4)50(57)58)48-49(45)53-55(52-48)35-36(9-3)14-11-8-2/h15-32,34,36H,7-14,33,35H2,1-3,5-6H3,(H,57,58)/b19-15+,46-34-.
What are the key properties of (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 805.04 g/mol, XLogP of 12.70, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-ethylhexyl)-7-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]benzotriazol-4-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 158521077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).