3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid

C37H45NO13 — CID 45103921

IUPAC3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid
SMILESCOc1ccc(C(C(=O)OCCCN(C)CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C35H43NO9.C2H2O4/c1-36(19-7-21-44-32(37)18-9-25-23-30(41-4)34(43-6)31(24-25)42-5)20-8-22-45-35(38)33(26-10-14-28(39-2)15-11-26)27-12-16-29(40-3)17-13-27;3-1(4)2(5)6/h9-18,23-24,33H,7-8,19-22H2,1-6H3;(H,3,4)(H,5,6)/b18-9+;
InChIKeyQRPRDLIDFBEXTL-WUBZALIBSA-N
MW711.76 g/mol
LogP4.53
Rot. Bonds18

About 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid

3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid (PubChem CID 45103921) has the molecular formula C37H45NO13 and a molecular weight of 711.76 g/mol. Its IUPAC name is 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid.

Molecular Properties

Compound Name3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid
PubChem CID45103921
Molecular FormulaC37H45NO13
Molecular Weight711.76 g/mol
Exact Mass711.29
IUPAC Name3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid
SMILESCOc1ccc(C(C(=O)OCCCN(C)CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C35H43NO9.C2H2O4/c1-36(19-7-21-44-32(37)18-9-25-23-30(41-4)34(43-6)31(24-25)42-5)20-8-22-45-35(38)33(26-10-14-28(39-2)15-11-26)27-12-16-29(40-3)17-13-27;3-1(4)2(5)6/h9-18,23-24,33H,7-8,19-22H2,1-6H3;(H,3,4)(H,5,6)/b18-9+;
InChIKeyQRPRDLIDFBEXTL-WUBZALIBSA-N
XLogP4.53
TPSA176.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.76
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369
3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
CID 155539307
3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate
CID 118715931
6-[methyl-[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyethyl]amino]hexyl 3,4,5-trimethoxybenzoate
CID 155538004
4-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]butyl anthracene-9-carboxylate
CID 155556498
5-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]pentyl 9H-fluorene-9-carboxylate
CID 118715953
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
7-[methyl-[(2S)-2-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]heptyl anthracene-9-carboxylate
CID 155528166
(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794979
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 154327544

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid?
The IUPAC name of 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid (CID 45103921) is 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid.
What is the SMILES notation for 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid?
The canonical SMILES for 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid is COc1ccc(C(C(=O)OCCCN(C)CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid?
The InChIKey is QRPRDLIDFBEXTL-WUBZALIBSA-N. The full InChI is InChI=1S/C35H43NO9.C2H2O4/c1-36(19-7-21-44-32(37)18-9-25-23-30(41-4)34(43-6)31(24-25)42-5)20-8-22-45-35(38)33(26-10-14-28(39-2)15-11-26)27-12-16-29(40-3)17-13-27;3-1(4)2(5)6/h9-18,23-24,33H,7-8,19-22H2,1-6H3;(H,3,4)(H,5,6)/b18-9+;.
What are the key properties of 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid?
3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid has a molecular weight of 711.76 g/mol, XLogP of 4.53, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid is sourced from PubChem (CID 45103921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).