2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid

C28H27N5O8 — CID 91510449

IUPAC2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid
SMILESC=C(O)/C(=C/c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)O)C(=O)O)cc3)nc(OCCCC)n2)cc1)C(=O)O
InChIInChI=1S/C28H27N5O8/c1-3-4-13-41-28-32-26(29-19-9-5-17(6-10-19)14-21(16(2)34)23(35)36)31-27(33-28)30-20-11-7-18(8-12-20)15-22(24(37)38)25(39)40/h5-12,14-15,34H,2-4,13H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,31,32,33)/b21-14-
InChIKeyGMODLOPNCHJBMR-STZFKDTASA-N
MW561.55 g/mol
LogP4.63
Rot. Bonds14

About 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid

2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid (PubChem CID 91510449) has the molecular formula C28H27N5O8 and a molecular weight of 561.55 g/mol. Its IUPAC name is 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid
PubChem CID91510449
Molecular FormulaC28H27N5O8
Molecular Weight561.55 g/mol
Exact Mass561.19
IUPAC Name2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid
SMILESC=C(O)/C(=C/c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)O)C(=O)O)cc3)nc(OCCCC)n2)cc1)C(=O)O
InChIInChI=1S/C28H27N5O8/c1-3-4-13-41-28-32-26(29-19-9-5-17(6-10-19)14-21(16(2)34)23(35)36)31-27(33-28)30-20-11-7-18(8-12-20)15-22(24(37)38)25(39)40/h5-12,14-15,34H,2-4,13H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,31,32,33)/b21-14-
InChIKeyGMODLOPNCHJBMR-STZFKDTASA-N
XLogP4.63
TPSA204.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid with MolForge

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Related Compounds

2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 110189456
bis(2,2-dimethylpropyl) 2-[[4-[[4-(4-butoxycarbonylphenoxy)-6-[4-[3-(2,2-dimethylpropoxy)-2-(2,2-dimethylpropoxycarbonyl)-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
CID 59408825
2-N-(4-methoxyphenyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80758431
bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
CID 58488965
4-chloro-N-(4-ethoxyphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62868487
potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
CID 23680471
bis(5-methyl-2-propan-2-ylcyclohexyl) 2-[[4-[[4-[4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyl-3-oxoprop-1-enyl]anilino]-6-(4-pentoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
CID 58607398
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 70596380
6-methoxy-4-N-methyl-2-N-(4-propoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 80799796
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58789715
4-chloro-N-(4-iodophenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 55221743

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid?
The IUPAC name of 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid (CID 91510449) is 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid?
The canonical SMILES for 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid is C=C(O)/C(=C/c1ccc(Nc2nc(Nc3ccc(C=C(C(=O)O)C(=O)O)cc3)nc(OCCCC)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid?
The InChIKey is GMODLOPNCHJBMR-STZFKDTASA-N. The full InChI is InChI=1S/C28H27N5O8/c1-3-4-13-41-28-32-26(29-19-9-5-17(6-10-19)14-21(16(2)34)23(35)36)31-27(33-28)30-20-11-7-18(8-12-20)15-22(24(37)38)25(39)40/h5-12,14-15,34H,2-4,13H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,29,30,31,32,33)/b21-14-.
What are the key properties of 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid?
2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid has a molecular weight of 561.55 g/mol, XLogP of 4.63, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-butoxy-6-[4-[(1Z)-2-carboxy-3-hydroxybuta-1,3-dienyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioic acid is sourced from PubChem (CID 91510449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).