1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate

C45H38O6 — CID 174977604

IUPAC1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c4ccccc34)c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C45H38O6/c1-5-43(46)50-29(3)27-48-41-25-23-39(33-17-7-9-19-35(33)41)45(37-21-13-11-15-31(37)32-16-12-14-22-38(32)45)40-24-26-42(36-20-10-8-18-34(36)40)49-28-30(4)51-44(47)6-2/h5-26,29-30H,1-2,27-28H2,3-4H3
InChIKeyFULGXYKOVHPNPR-UHFFFAOYSA-N
MW674.79 g/mol
LogP9.35
Rot. Bonds12

About 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate

1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate (PubChem CID 174977604) has the molecular formula C45H38O6 and a molecular weight of 674.79 g/mol. Its IUPAC name is 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate
PubChem CID174977604
Molecular FormulaC45H38O6
Molecular Weight674.79 g/mol
Exact Mass674.27
IUPAC Name1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c4ccccc34)c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C45H38O6/c1-5-43(46)50-29(3)27-48-41-25-23-39(33-17-7-9-19-35(33)41)45(37-21-13-11-15-31(37)32-16-12-14-22-38(32)45)40-24-26-42(36-20-10-8-18-34(36)40)49-28-30(4)51-44(47)6-2/h5-26,29-30H,1-2,27-28H2,3-4H3
InChIKeyFULGXYKOVHPNPR-UHFFFAOYSA-N
XLogP9.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
1-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxypropoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-yl prop-2-enoate
CID 175433710
1-[4-[9-[4-(2-hydroxypropoxy)-2,5-dimethylphenyl]fluoren-9-yl]-2,5-dimethylphenoxy]propan-2-ol
CID 158218728
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
CID 20746543
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
9,9-bis[4-(2-ethenoxypropoxy)phenyl]fluorene
CID 68928055
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate?
The IUPAC name of 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate (CID 174977604) is 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate?
The canonical SMILES for 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate is C=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)c4ccccc34)c3ccccc3-c3ccccc32)c2ccccc12.
What is the InChIKey of 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate?
The InChIKey is FULGXYKOVHPNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38O6/c1-5-43(46)50-29(3)27-48-41-25-23-39(33-17-7-9-19-35(33)41)45(37-21-13-11-15-31(37)32-16-12-14-22-38(32)45)40-24-26-42(36-20-10-8-18-34(36)40)49-28-30(4)51-44(47)6-2/h5-26,29-30H,1-2,27-28H2,3-4H3.
What are the key properties of 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate?
1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate has a molecular weight of 674.79 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-[4-(2-prop-2-enoyloxypropoxy)naphthalen-1-yl]fluoren-9-yl]naphthalen-1-yl]oxypropan-2-yl prop-2-enoate is sourced from PubChem (CID 174977604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).