1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate

C40H41NO10 — CID 154625123

IUPAC1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCC)C(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OCCCN4C(=O)C=CC4=O)ccc2-3)cc1C
InChIInChI=1S/C40H41NO10/c1-5-17-49-38(44)22-26(3)39(45)50-20-7-19-48-35-13-8-28(21-25(35)2)40(46)51-30-10-12-32-31-11-9-29(23-33(31)27(4)34(32)24-30)47-18-6-16-41-36(42)14-15-37(41)43/h8-15,21,23-24,27H,3,5-7,16-20,22H2,1-2,4H3
InChIKeyIMISTXLFBHRNIV-UHFFFAOYSA-N
MW695.76 g/mol
LogP6.25
Rot. Bonds17

About 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate

1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate (PubChem CID 154625123) has the molecular formula C40H41NO10 and a molecular weight of 695.76 g/mol. Its IUPAC name is 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate
PubChem CID154625123
Molecular FormulaC40H41NO10
Molecular Weight695.76 g/mol
Exact Mass695.27
IUPAC Name1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCC)C(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OCCCN4C(=O)C=CC4=O)ccc2-3)cc1C
InChIInChI=1S/C40H41NO10/c1-5-17-49-38(44)22-26(3)39(45)50-20-7-19-48-35-13-8-28(21-25(35)2)40(46)51-30-10-12-32-31-11-9-29(23-33(31)27(4)34(32)24-30)47-18-6-16-41-36(42)14-15-37(41)43/h8-15,21,23-24,27H,3,5-7,16-20,22H2,1-2,4H3
InChIKeyIMISTXLFBHRNIV-UHFFFAOYSA-N
XLogP6.25
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate with MolForge

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Related Compounds

[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
4-O-methyl 1-O-[3-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxycarbonyloxy)-9H-fluoren-2-yl]oxycarbonyl]phenoxy]propyl] 2-methylidenebutanedioate
CID 154625106
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
CID 155242039
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
[9-methyl-7-[4-(4-prop-2-enoxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-octoxybenzoate
CID 58586870
1-O-[4-[9,9-dimethyl-7-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyfluoren-2-yl]oxybutyl] 4-O-methyl 2-methylidenebutanedioate
CID 154624770
[9-methyl-7-[4-[4-(oxiran-2-yl)butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 58776340
[9-methyl-7-[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 59318843

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate (CID 154625123) is 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate is C=C(CC(=O)OCCC)C(=O)OCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OCCCN4C(=O)C=CC4=O)ccc2-3)cc1C.
What is the InChIKey of 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate?
The InChIKey is IMISTXLFBHRNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO10/c1-5-17-49-38(44)22-26(3)39(45)50-20-7-19-48-35-13-8-28(21-25(35)2)40(46)51-30-10-12-32-31-11-9-29(23-33(31)27(4)34(32)24-30)47-18-6-16-41-36(42)14-15-37(41)43/h8-15,21,23-24,27H,3,5-7,16-20,22H2,1-2,4H3.
What are the key properties of 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate?
1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate has a molecular weight of 695.76 g/mol, XLogP of 6.25, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[4-[[7-[3-(2,5-dioxopyrrol-1-yl)propoxy]-9-methyl-9H-fluoren-2-yl]oxycarbonyl]-2-methylphenoxy]propyl] 4-O-propyl 2-methylidenebutanedioate is sourced from PubChem (CID 154625123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).