(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid

C48H38N2O8 — CID 87646415

IUPAC(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
SMILESCOc1ccc(N(c2ccc(C#C/C(C(=O)O)=C(\C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)C(=O)O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H38N2O8/c1-55-41-23-15-37(16-24-41)49(38-17-25-42(56-2)26-18-38)35-11-5-33(6-12-35)9-31-45(47(51)52)46(48(53)54)32-10-34-7-13-36(14-8-34)50(39-19-27-43(57-3)28-20-39)40-21-29-44(58-4)30-22-40/h5-8,11-30H,1-4H3,(H,51,52)(H,53,54)/b46-45-
InChIKeySEZBZAMSHWUPQB-KZXRXFMCSA-N
MW770.84 g/mol
LogP9.53
Rot. Bonds12

About (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid

(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid (PubChem CID 87646415) has the molecular formula C48H38N2O8 and a molecular weight of 770.84 g/mol. Its IUPAC name is (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
PubChem CID87646415
Molecular FormulaC48H38N2O8
Molecular Weight770.84 g/mol
Exact Mass770.26
IUPAC Name(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
SMILESCOc1ccc(N(c2ccc(C#C/C(C(=O)O)=C(\C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)C(=O)O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H38N2O8/c1-55-41-23-15-37(16-24-41)49(38-17-25-42(56-2)26-18-38)35-11-5-33(6-12-35)9-31-45(47(51)52)46(48(53)54)32-10-34-7-13-36(14-8-34)50(39-19-27-43(57-3)28-20-39)40-21-29-44(58-4)30-22-40/h5-8,11-30H,1-4H3,(H,51,52)(H,53,54)/b46-45-
InChIKeySEZBZAMSHWUPQB-KZXRXFMCSA-N
XLogP9.53
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]-4-methylpent-3-en-1-ynyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102430316
methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
CID 58098240
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
N,N'-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]oxamide
CID 134218618
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
amino-(4-methoxyphenyl)carbamic acid
CID 66864834
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid (CID 87646415) is (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid is COc1ccc(N(c2ccc(C#C/C(C(=O)O)=C(\C#Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)C(=O)O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid?
The InChIKey is SEZBZAMSHWUPQB-KZXRXFMCSA-N. The full InChI is InChI=1S/C48H38N2O8/c1-55-41-23-15-37(16-24-41)49(38-17-25-42(56-2)26-18-38)35-11-5-33(6-12-35)9-31-45(47(51)52)46(48(53)54)32-10-34-7-13-36(14-8-34)50(39-19-27-43(57-3)28-20-39)40-21-29-44(58-4)30-22-40/h5-8,11-30H,1-4H3,(H,51,52)(H,53,54)/b46-45-.
What are the key properties of (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid?
(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid has a molecular weight of 770.84 g/mol, XLogP of 9.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid is sourced from PubChem (CID 87646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).