2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid

C61H62O14 — CID 129252471

IUPAC2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)C(CC)(CCCC)OC(=O)c4ccc(C)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C61H62O14/c1-6-10-33-60(9-4,75-59(69)50-32-23-39(5)34-51(50)57(66)67)42(36-72-54(62)7-2)35-70-43-28-24-40(25-29-43)61(52-21-15-13-17-46(52)47-18-14-16-22-53(47)61)41-26-30-44(31-27-41)71-37-45(38-73-55(63)8-3)74-58(68)49-20-12-11-19-48(49)56(64)65/h7-8,11-18,21-32,34,42,45,48-49H,2-3,6,9-10,19-20,33,35-38H2,1,4-5H3,(H,64,65)(H,66,67)
InChIKeyOOCDGXIMWNTXNV-UHFFFAOYSA-N
MW1019.15 g/mol
LogP10.66
Rot. Bonds25

About 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid

2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid (PubChem CID 129252471) has the molecular formula C61H62O14 and a molecular weight of 1019.15 g/mol. Its IUPAC name is 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid
PubChem CID129252471
Molecular FormulaC61H62O14
Molecular Weight1019.15 g/mol
Exact Mass1018.41
IUPAC Name2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)C(CC)(CCCC)OC(=O)c4ccc(C)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C61H62O14/c1-6-10-33-60(9-4,75-59(69)50-32-23-39(5)34-51(50)57(66)67)42(36-72-54(62)7-2)35-70-43-28-24-40(25-29-43)61(52-21-15-13-17-46(52)47-18-14-16-22-53(47)61)41-26-30-44(31-27-41)71-37-45(38-73-55(63)8-3)74-58(68)49-20-12-11-19-48(49)56(64)65/h7-8,11-18,21-32,34,42,45,48-49H,2-3,6,9-10,19-20,33,35-38H2,1,4-5H3,(H,64,65)(H,66,67)
InChIKeyOOCDGXIMWNTXNV-UHFFFAOYSA-N
XLogP10.66
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.15
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid?
The IUPAC name of 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid (CID 129252471) is 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid.
What is the SMILES notation for 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid?
The canonical SMILES for 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid is C=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)C(CC)(CCCC)OC(=O)c4ccc(C)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid?
The InChIKey is OOCDGXIMWNTXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62O14/c1-6-10-33-60(9-4,75-59(69)50-32-23-39(5)34-51(50)57(66)67)42(36-72-54(62)7-2)35-70-43-28-24-40(25-29-43)61(52-21-15-13-17-46(52)47-18-14-16-22-53(47)61)41-26-30-44(31-27-41)71-37-45(38-73-55(63)8-3)74-58(68)49-20-12-11-19-48(49)56(64)65/h7-8,11-18,21-32,34,42,45,48-49H,2-3,6,9-10,19-20,33,35-38H2,1,4-5H3,(H,64,65)(H,66,67).
What are the key properties of 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid?
2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid has a molecular weight of 1019.15 g/mol, XLogP of 10.66, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-ethyl-2-(prop-2-enoyloxymethyl)heptan-3-yl]oxycarbonyl-5-methylbenzoic acid is sourced from PubChem (CID 129252471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).