[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate

C32H32O7 — CID 88849510

IUPAC[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(CCCC)C(O)CC(=C)C=O)cc3)cc2)cc1
InChIInChI=1S/C32H32O7/c1-4-6-7-30(29(34)20-22(3)21-33)37-26-18-12-25(13-19-26)32(36)39-28-16-10-24(11-17-28)23-8-14-27(15-9-23)38-31(35)5-2/h5,8-19,21,29-30,34H,2-4,6-7,20H2,1H3
InChIKeyVPNNOGCREDWGDC-UHFFFAOYSA-N
MW528.60 g/mol
LogP6.11
Rot. Bonds14

About [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate

[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate (PubChem CID 88849510) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate.

Molecular Properties

Compound Name[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
PubChem CID88849510
Molecular FormulaC32H32O7
Molecular Weight528.60 g/mol
Exact Mass528.21
IUPAC Name[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(CCCC)C(O)CC(=C)C=O)cc3)cc2)cc1
InChIInChI=1S/C32H32O7/c1-4-6-7-30(29(34)20-22(3)21-33)37-26-18-12-25(13-19-26)32(36)39-28-16-10-24(11-17-28)23-8-14-27(15-9-23)38-31(35)5-2/h5,8-19,21,29-30,34H,2-4,6-7,20H2,1H3
InChIKeyVPNNOGCREDWGDC-UHFFFAOYSA-N
XLogP6.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-prop-2-enoyloxyoctoxy)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate
CID 88849566
4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoic acid
CID 88849548
[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 4-(2-formyl-4-hydroxytridec-1-en-5-yl)oxybenzoate
CID 88849498
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
CID 23519534
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812

Frequently Asked Questions

What is the IUPAC name of [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The IUPAC name of [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate (CID 88849510) is [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate.
What is the SMILES notation for [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The canonical SMILES for [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(CCCC)C(O)CC(=C)C=O)cc3)cc2)cc1.
What is the InChIKey of [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
The InChIKey is VPNNOGCREDWGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O7/c1-4-6-7-30(29(34)20-22(3)21-33)37-26-18-12-25(13-19-26)32(36)39-28-16-10-24(11-17-28)23-8-14-27(15-9-23)38-31(35)5-2/h5,8-19,21,29-30,34H,2-4,6-7,20H2,1H3.
What are the key properties of [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate?
[4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate has a molecular weight of 528.60 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-prop-2-enoyloxyphenyl)phenyl] 4-(2-formyl-4-hydroxynon-1-en-5-yl)oxybenzoate is sourced from PubChem (CID 88849510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).