2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate

C58H72O8 — CID 158494747

IUPAC2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate
SMILESCOCC(C)(C)C1CCC2(CC1)CCC(C(C)(C)COC(C)=O)CC2.COCCOc1ccc(C2(c3ccc(OCCOC(C)=O)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C36H32O5.C22H40O3/c1-25(37)39-21-22-41-31-17-13-29(14-18-31)36(28-11-15-30(16-12-28)40-20-19-38-2)34-10-6-5-9-32(34)33-23-26-7-3-4-8-27(26)24-35(33)36;1-17(23)25-16-21(4,5)19-9-13-22(14-10-19)11-7-18(8-12-22)20(2,3)15-24-6/h3-18,23-24H,19-22H2,1-2H3;18-19H,7-16H2,1-6H3
InChIKeyHJDGQTOUPGLPSQ-UHFFFAOYSA-N
MW897.21 g/mol
LogP12.79
Rot. Bonds16

About 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate

2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate (PubChem CID 158494747) has the molecular formula C58H72O8 and a molecular weight of 897.21 g/mol. Its IUPAC name is 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate
PubChem CID158494747
Molecular FormulaC58H72O8
Molecular Weight897.21 g/mol
Exact Mass896.52
IUPAC Name2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate
SMILESCOCC(C)(C)C1CCC2(CC1)CCC(C(C)(C)COC(C)=O)CC2.COCCOc1ccc(C2(c3ccc(OCCOC(C)=O)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C36H32O5.C22H40O3/c1-25(37)39-21-22-41-31-17-13-29(14-18-31)36(28-11-15-30(16-12-28)40-20-19-38-2)34-10-6-5-9-32(34)33-23-26-7-3-4-8-27(26)24-35(33)36;1-17(23)25-16-21(4,5)19-9-13-22(14-10-19)11-7-18(8-12-22)20(2,3)15-24-6/h3-18,23-24H,19-22H2,1-2H3;18-19H,7-16H2,1-6H3
InChIKeyHJDGQTOUPGLPSQ-UHFFFAOYSA-N
XLogP12.79
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.21
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate with MolForge

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Related Compounds

[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658590
2-[2-[4-[11-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]benzo[b]fluoren-11-yl]phenoxy]ethoxymethyl]oxirane;2-[[4-[11-[4-(oxiran-2-ylmethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]methyl]oxirane
CID 164953696
2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl 2-ethyl-2-methylpentanoate;pentane
CID 145231729
2-[4-[11-[4-(2-prop-2-enoyloxyethoxy)phenyl]indeno[1,2-b]quinolin-11-yl]phenoxy]ethyl prop-2-enoate
CID 165377878
2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)
CID 159498540
2-N,2-N,7-N,7-N-tetrakis[4-(2-methoxyethoxy)phenyl]-9,9-diphenylfluorene-2,7-diamine
CID 139762391
[3-[4-[11-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)phenyl]-2,3-dimethoxybenzo[b]fluoren-11-yl]phenoxy]-2,2-dimethylpropyl] prop-2-enoate
CID 146658591
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
2-[6'-(2-prop-2-enoyloxyethoxy)spiro[benzo[b]fluorene-11,9'-xanthene]-3'-yl]oxyethyl prop-2-enoate
CID 118230441
2-[2-[4-(9-phenylfluoren-9-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 135250995
5-[4-[9-(4-butoxyphenyl)fluoren-9-yl]phenoxy]pentan-2-one
CID 176819827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate?
The IUPAC name of 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate (CID 158494747) is 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate.
What is the SMILES notation for 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate?
The canonical SMILES for 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate is COCC(C)(C)C1CCC2(CC1)CCC(C(C)(C)COC(C)=O)CC2.COCCOc1ccc(C2(c3ccc(OCCOC(C)=O)cc3)c3ccccc3-c3cc4ccccc4cc32)cc1.
What is the InChIKey of 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate?
The InChIKey is HJDGQTOUPGLPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O5.C22H40O3/c1-25(37)39-21-22-41-31-17-13-29(14-18-31)36(28-11-15-30(16-12-28)40-20-19-38-2)34-10-6-5-9-32(34)33-23-26-7-3-4-8-27(26)24-35(33)36;1-17(23)25-16-21(4,5)19-9-13-22(14-10-19)11-7-18(8-12-22)20(2,3)15-24-6/h3-18,23-24H,19-22H2,1-2H3;18-19H,7-16H2,1-6H3.
What are the key properties of 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate?
2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate has a molecular weight of 897.21 g/mol, XLogP of 12.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-[4-(2-methoxyethoxy)phenyl]benzo[b]fluoren-11-yl]phenoxy]ethyl acetate;[2-[9-(1-methoxy-2-methylpropan-2-yl)spiro[5.5]undecan-3-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 158494747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).