methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate

C29H37NO8 — CID 503155

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCNC(=O)OCC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C29H37NO8/c1-17(2)16-38-29(33)30-11-9-10-22(20-12-18(3)25(34-5)23(14-20)27(31)36-7)21-13-19(4)26(35-6)24(15-21)28(32)37-8/h10,12-15,17H,9,11,16H2,1-8H3,(H,30,33)
InChIKeyDZNIICZDOKKLON-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.10
Rot. Bonds11

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate (PubChem CID 503155) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate
PubChem CID503155
Molecular FormulaC29H37NO8
Molecular Weight527.61 g/mol
Exact Mass527.25
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCNC(=O)OCC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C29H37NO8/c1-17(2)16-38-29(33)30-11-9-10-22(20-12-18(3)25(34-5)23(14-20)27(31)36-7)21-13-19(4)26(35-6)24(15-21)28(32)37-8/h10,12-15,17H,9,11,16H2,1-8H3,(H,30,33)
InChIKeyDZNIICZDOKKLON-UHFFFAOYSA-N
XLogP5.10
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate with MolForge

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Related Compounds

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 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503143
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(ethoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503144
Methyl 5-{4-[(ethoxycarbonyl)amino]-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]but-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503145
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-6-[(ethylcarbamoyl)oxy]hex-1-en-1-yl}-2-methoxybenzoate
CID 395770
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
Methyl 5-[5-(dimethylcarbamoyl)-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]pent-1-en-1-yl]-2-methoxy-3-methylbenzoate
CID 503130
6,6-Bis(3-methyl-4-methoxy-5-methoxycarbonylphenyl)-1-piperidylhex-5-en-1-one
CID 503132
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503141

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate (CID 503155) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate is COC(=O)c1cc(C(=CCCNC(=O)OCC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate?
The InChIKey is DZNIICZDOKKLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO8/c1-17(2)16-38-29(33)30-11-9-10-22(20-12-18(3)25(34-5)23(14-20)27(31)36-7)21-13-19(4)26(35-6)24(15-21)28(32)37-8/h10,12-15,17H,9,11,16H2,1-8H3,(H,30,33).
What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate has a molecular weight of 527.61 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methylpropoxycarbonylamino)but-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 503155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).