2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate

C37H40O8 — CID 168800282

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CC1(CC(C)C(=O)OCCOC(=O)C(=C)C)c2ccccc2-c2cc3ccccc3cc21
InChIInChI=1S/C37H40O8/c1-23(2)33(38)42-15-17-44-35(40)25(5)21-37(22-26(6)36(41)45-18-16-43-34(39)24(3)4)31-14-10-9-13-29(31)30-19-27-11-7-8-12-28(27)20-32(30)37/h7-14,19-20,25-26H,1,3,15-18,21-22H2,2,4-6H3
InChIKeyGZIWXIZSHGCYCK-UHFFFAOYSA-N
MW612.72 g/mol
LogP6.48
Rot. Bonds14

About 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate

2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate (PubChem CID 168800282) has the molecular formula C37H40O8 and a molecular weight of 612.72 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate
PubChem CID168800282
Molecular FormulaC37H40O8
Molecular Weight612.72 g/mol
Exact Mass612.27
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)CC1(CC(C)C(=O)OCCOC(=O)C(=C)C)c2ccccc2-c2cc3ccccc3cc21
InChIInChI=1S/C37H40O8/c1-23(2)33(38)42-15-17-44-35(40)25(5)21-37(22-26(6)36(41)45-18-16-43-34(39)24(3)4)31-14-10-9-13-29(31)30-19-27-11-7-8-12-28(27)20-32(30)37/h7-14,19-20,25-26H,1,3,15-18,21-22H2,2,4-6H3
InChIKeyGZIWXIZSHGCYCK-UHFFFAOYSA-N
XLogP6.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-3,6-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
CID 169209808
2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-2,7-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
CID 169209798
methyl 3-[9-[2-[9-(3-methoxy-2-methyl-3-oxopropyl)fluoren-9-yl]ethyl]fluoren-9-yl]-2-methylpropanoate
CID 90136290
(11-ethynylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate
CID 59476795
3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid
CID 167025775
2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313
4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
CID 134419461
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
2-[2-[4-[9-[3,4-bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenyl]fluoren-9-yl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenoxy]ethoxy]ethyl 2-methylpropanoate
CID 134472255
2-(2-naphthalen-2-ylacetyl)oxyethyl 2-methylprop-2-enoate
CID 101047899
2-(1-phenoxypropan-2-yloxy)ethyl 2-methylprop-2-enoate
CID 170549371
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate (CID 168800282) is 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate is C=C(C)C(=O)OCCOC(=O)C(C)CC1(CC(C)C(=O)OCCOC(=O)C(=C)C)c2ccccc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate?
The InChIKey is GZIWXIZSHGCYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O8/c1-23(2)33(38)42-15-17-44-35(40)25(5)21-37(22-26(6)36(41)45-18-16-43-34(39)24(3)4)31-14-10-9-13-29(31)30-19-27-11-7-8-12-28(27)20-32(30)37/h7-14,19-20,25-26H,1,3,15-18,21-22H2,2,4-6H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate?
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate has a molecular weight of 612.72 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate is sourced from PubChem (CID 168800282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).