[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C48H37NO10 — CID 25262112

IUPAC[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C#Cc2ccc(C#N)cc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C48H37NO10/c1-3-45(50)56-27-5-25-54-36-16-12-34(13-17-36)47(52)58-38-20-23-40-41-24-21-39(30-44(41)42(43(40)29-38)22-11-32-7-9-33(31-49)10-8-32)59-48(53)35-14-18-37(19-15-35)55-26-6-28-57-46(51)4-2/h3-4,7-10,12-21,23-24,29-30,42H,1-2,5-6,25-28H2
InChIKeyGDJNDOYYJMOQAK-UHFFFAOYSA-N
MW787.82 g/mol
LogP8.16
Rot. Bonds16

About [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 25262112) has the molecular formula C48H37NO10 and a molecular weight of 787.82 g/mol. Its IUPAC name is [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID25262112
Molecular FormulaC48H37NO10
Molecular Weight787.82 g/mol
Exact Mass787.24
IUPAC Name[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C#Cc2ccc(C#N)cc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C48H37NO10/c1-3-45(50)56-27-5-25-54-36-16-12-34(13-17-36)47(52)58-38-20-23-40-41-24-21-39(30-44(41)42(43(40)29-38)22-11-32-7-9-33(31-49)10-8-32)59-48(53)35-14-18-37(19-15-35)55-26-6-28-57-46(51)4-2/h3-4,7-10,12-21,23-24,29-30,42H,1-2,5-6,25-28H2
InChIKeyGDJNDOYYJMOQAK-UHFFFAOYSA-N
XLogP8.16
TPSA147.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[9-phenyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 142301505
[9-cyano-7-[1-(3-prop-2-enoyloxypropoxy)ethoxy]-9H-fluoren-2-yl] 4-[3-(1-hydroxyprop-2-enoxy)propoxy]benzoate
CID 163920340
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-cyanobenzoate
CID 89267613
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074

Frequently Asked Questions

What is the IUPAC name of [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 25262112) is [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C#Cc2ccc(C#N)cc2)c2cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is GDJNDOYYJMOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO10/c1-3-45(50)56-27-5-25-54-36-16-12-34(13-17-36)47(52)58-38-20-23-40-41-24-21-39(30-44(41)42(43(40)29-38)22-11-32-7-9-33(31-49)10-8-32)59-48(53)35-14-18-37(19-15-35)55-26-6-28-57-46(51)4-2/h3-4,7-10,12-21,23-24,29-30,42H,1-2,5-6,25-28H2.
What are the key properties of [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 787.82 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(4-cyanophenyl)ethynyl]-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 25262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).