[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate

C31H32O9 — CID 145312743

IUPAC[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
SMILESC=CC(=O)OC(COCCCCOC=O)COc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H32O9/c1-3-30(33)39-29(20-36-18-4-5-19-37-22-32)21-38-27-14-10-25(11-15-27)31(34)40-28-16-8-24(9-17-28)23-6-12-26(35-2)13-7-23/h3,6-17,22,29H,1,4-5,18-21H2,2H3
InChIKeyFRYWTJXIDYVDLK-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.03
Rot. Bonds17

About [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate

[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate (PubChem CID 145312743) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
PubChem CID145312743
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
SMILESC=CC(=O)OC(COCCCCOC=O)COc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C31H32O9/c1-3-30(33)39-29(20-36-18-4-5-19-37-22-32)21-38-27-14-10-25(11-15-27)31(34)40-28-16-8-24(9-17-28)23-6-12-26(35-2)13-7-23/h3,6-17,22,29H,1,4-5,18-21H2,2H3
InChIKeyFRYWTJXIDYVDLK-UHFFFAOYSA-N
XLogP5.03
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate (CID 145312743) is [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate is C=CC(=O)OC(COCCCCOC=O)COc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate?
The InChIKey is FRYWTJXIDYVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O9/c1-3-30(33)39-29(20-36-18-4-5-19-37-22-32)21-38-27-14-10-25(11-15-27)31(34)40-28-16-8-24(9-17-28)23-6-12-26(35-2)13-7-23/h3,6-17,22,29H,1,4-5,18-21H2,2H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate?
[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate has a molecular weight of 548.59 g/mol, XLogP of 5.03, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate is sourced from PubChem (CID 145312743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).