methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

C27H26N2O8 — CID 3009421

IUPACmethyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
InChIKeyKTXLKUASBPHAEE-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.80
Rot. Bonds10

About methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 3009421) has the molecular formula C27H26N2O8 and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID3009421
Molecular FormulaC27H26N2O8
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Namemethyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3
InChIKeyKTXLKUASBPHAEE-UHFFFAOYSA-N
XLogP3.80
TPSA144.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate with MolForge

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Related Compounds

Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]hept-1-en-1-yl}-3-methylbenzoate
CID 396360
Methyl 6,6-bis[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]hex-5-enoate
CID 396512
Methyl 5-{6-ethoxy-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-6-oxohex-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503121
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-3-methylbenzoate
CID 503142
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)phenyl]hept-1-en-1-yl}benzoate
CID 392892
3-Chloro-5-[(E)-1-(3-cyano-phenyl)-5-methoxycarbonyl-pent-1-enyl]-2-methoxy-benzoic acid methyl ester
CID 6482043
2-Acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid
CID 91758756
3-Cyano-6-methylchromone
CID 688705
6-Isopropylchromone-3-carbonitrile
CID 736017
Methyl 3-fluoro-5-{1-[3-fluoro-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-1-yl}-2-methoxybenzoate
CID 396477
Propyl 6,6-bis[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503124
Methylethyl 6,6-bis[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503127

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (CID 3009421) is methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is COC(=O)CCCC=C(c1cc(C#N)c(OC)c(C(=O)OC)c1)c1cc(C#N)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The InChIKey is KTXLKUASBPHAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 506.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-[1-(3-cyano-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 3009421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).