2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid

C46H41N3O4 — CID 69132088

IUPAC2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid
SMILESCCOc1ccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(OCC)cc4CC(=O)O)C=C3)c3c(-c4ccccc4)n(C)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H41N3O4/c1-4-52-38-25-23-36(24-26-38)47-35-19-15-31(16-20-35)44(45-40-13-9-10-14-42(40)49(3)46(45)33-11-7-6-8-12-33)32-17-21-37(22-18-32)48-41-28-27-39(53-5-2)29-34(41)30-43(50)51/h6-29,47H,4-5,30H2,1-3H3,(H,50,51)/b44-32-,48-37+
InChIKeyMVSQRFOKNWYLQN-ARAKSZGOSA-N
MW699.85 g/mol
LogP10.71
Rot. Bonds12

About 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid

2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid (PubChem CID 69132088) has the molecular formula C46H41N3O4 and a molecular weight of 699.85 g/mol. Its IUPAC name is 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid
PubChem CID69132088
Molecular FormulaC46H41N3O4
Molecular Weight699.85 g/mol
Exact Mass699.31
IUPAC Name2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid
SMILESCCOc1ccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(OCC)cc4CC(=O)O)C=C3)c3c(-c4ccccc4)n(C)c4ccccc34)cc2)cc1
InChIInChI=1S/C46H41N3O4/c1-4-52-38-25-23-36(24-26-38)47-35-19-15-31(16-20-35)44(45-40-13-9-10-14-42(40)49(3)46(45)33-11-7-6-8-12-33)32-17-21-37(22-18-32)48-41-28-27-39(53-5-2)29-34(41)30-43(50)51/h6-29,47H,4-5,30H2,1-3H3,(H,50,51)/b44-32-,48-37+
InChIKeyMVSQRFOKNWYLQN-ARAKSZGOSA-N
XLogP10.71
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline
CID 143856356
sodium 2-hydroxy-5-[[4-[[4-(4-hydroxy-3-sulfoanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonate
CID 138395758
ethane;4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-methylpropylimino)cyclohexa-2,5-dien-1-ylidene]methyl]-N-(2-methylpropyl)aniline;bis(2-methylpropane)
CID 143856355
sodium 4-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]-2-sulfophenolate
CID 170843575
dimethyl-[4-[[4-[methyl-[[[4-[(1-methyl-2-phenylindol-3-yl)-[4-(2-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]amino]phenyl]-thiophen-3-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 91272370
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453
2-anilino-3-(4-ethoxyphenyl)-5-methylfuro[3,2-c]quinolin-4-one
CID 18887696
N-(4-ethoxyphenyl)-2-phenylquinazolin-4-amine
CID 2459759
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid (CID 69132088) is 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid is CCOc1ccc(Nc2ccc(C(=C3C=CC(=Nc4ccc(OCC)cc4CC(=O)O)C=C3)c3c(-c4ccccc4)n(C)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid?
The InChIKey is MVSQRFOKNWYLQN-ARAKSZGOSA-N. The full InChI is InChI=1S/C46H41N3O4/c1-4-52-38-25-23-36(24-26-38)47-35-19-15-31(16-20-35)44(45-40-13-9-10-14-42(40)49(3)46(45)33-11-7-6-8-12-33)32-17-21-37(22-18-32)48-41-28-27-39(53-5-2)29-34(41)30-43(50)51/h6-29,47H,4-5,30H2,1-3H3,(H,50,51)/b44-32-,48-37+.
What are the key properties of 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid?
2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid has a molecular weight of 699.85 g/mol, XLogP of 10.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-2-[[4-[[4-(4-ethoxyanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 69132088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).