[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate

C35H26O6 — CID 100952948

IUPAC[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)Oc2ccc(/C=C(/C)c3ccc(OC(=O)c4ccc(OCC#C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H26O6/c1-4-22-38-30-16-10-28(11-17-30)34(36)40-32-14-6-26(7-15-32)24-25(3)27-8-20-33(21-9-27)41-35(37)29-12-18-31(19-13-29)39-23-5-2/h1-2,6-21,24H,22-23H2,3H3/b25-24-
InChIKeyNEEVFEGBMIRECR-IZHYLOQSSA-N
MW542.59 g/mol
LogP6.71
Rot. Bonds10

About [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate

[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate (PubChem CID 100952948) has the molecular formula C35H26O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate
PubChem CID100952948
Molecular FormulaC35H26O6
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)Oc2ccc(/C=C(/C)c3ccc(OC(=O)c4ccc(OCC#C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H26O6/c1-4-22-38-30-16-10-28(11-17-30)34(36)40-32-14-6-26(7-15-32)24-25(3)27-8-20-33(21-9-27)41-35(37)29-12-18-31(19-13-29)39-23-5-2/h1-2,6-21,24H,22-23H2,3H3/b25-24-
InChIKeyNEEVFEGBMIRECR-IZHYLOQSSA-N
XLogP6.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
CID 100952941
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
2-(2-methylprop-1-enyl)-6-prop-2-ynoxynaphthalene
CID 170196742
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate?
The IUPAC name of [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate (CID 100952948) is [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate.
What is the SMILES notation for [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate?
The canonical SMILES for [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)Oc2ccc(/C=C(/C)c3ccc(OC(=O)c4ccc(OCC#C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate?
The InChIKey is NEEVFEGBMIRECR-IZHYLOQSSA-N. The full InChI is InChI=1S/C35H26O6/c1-4-22-38-30-16-10-28(11-17-30)34(36)40-32-14-6-26(7-15-32)24-25(3)27-8-20-33(21-9-27)41-35(37)29-12-18-31(19-13-29)39-23-5-2/h1-2,6-21,24H,22-23H2,3H3/b25-24-.
What are the key properties of [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate?
[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate has a molecular weight of 542.59 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate is sourced from PubChem (CID 100952948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).