ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate

C29H27NO5 — CID 102487576

IUPACethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
SMILESCCOC(=O)C(=C=CC1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)Cc1ccccc1
InChIInChI=1S/C29H27NO5/c1-3-35-27(31)23(18-21-10-6-4-7-11-21)16-17-29(33)25-19-24(34-2)14-15-26(25)30(28(29)32)20-22-12-8-5-9-13-22/h4-15,17,19,33H,3,18,20H2,1-2H3
InChIKeyISEBCFAHTZWVCX-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.32
Rot. Bonds8

About ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate

ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate (PubChem CID 102487576) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
PubChem CID102487576
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Nameethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
SMILESCCOC(=O)C(=C=CC1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)Cc1ccccc1
InChIInChI=1S/C29H27NO5/c1-3-35-27(31)23(18-21-10-6-4-7-11-21)16-17-29(33)25-19-24(34-2)14-15-26(25)30(28(29)32)20-22-12-8-5-9-13-22/h4-15,17,19,33H,3,18,20H2,1-2H3
InChIKeyISEBCFAHTZWVCX-UHFFFAOYSA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate?
The IUPAC name of ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate (CID 102487576) is ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate?
The canonical SMILES for ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate is CCOC(=O)C(=C=CC1(O)C(=O)N(Cc2ccccc2)c2ccc(OC)cc21)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate?
The InChIKey is ISEBCFAHTZWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-3-35-27(31)23(18-21-10-6-4-7-11-21)16-17-29(33)25-19-24(34-2)14-15-26(25)30(28(29)32)20-22-12-8-5-9-13-22/h4-15,17,19,33H,3,18,20H2,1-2H3.
What are the key properties of ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate?
ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate has a molecular weight of 469.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate is sourced from PubChem (CID 102487576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).