4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid

C55H46O17S — CID 164732241

IUPAC4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4ccc(S(=O)(=O)c5ccc(C(=O)O)c(C(=O)OC)c5)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C55H46O17S/c1-5-49(56)70-30-37(66-3)29-68-35-19-15-33(16-20-35)55(47-13-9-7-11-41(47)42-12-8-10-14-48(42)55)34-17-21-36(22-18-34)69-31-38(32-71-50(57)6-2)72-54(63)44-26-24-39(27-45(44)52(60)61)73(64,65)40-23-25-43(51(58)59)46(28-40)53(62)67-4/h5-28,37-38H,1-2,29-32H2,3-4H3,(H,58,59)(H,60,61)
InChIKeyFGRXRONJMHKXFF-UHFFFAOYSA-N
MW1011.02 g/mol
LogP7.52
Rot. Bonds22

About 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid

4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid (PubChem CID 164732241) has the molecular formula C55H46O17S and a molecular weight of 1011.02 g/mol. Its IUPAC name is 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid
PubChem CID164732241
Molecular FormulaC55H46O17S
Molecular Weight1011.02 g/mol
Exact Mass1010.25
IUPAC Name4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid
SMILESC=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4ccc(S(=O)(=O)c5ccc(C(=O)O)c(C(=O)OC)c5)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C55H46O17S/c1-5-49(56)70-30-37(66-3)29-68-35-19-15-33(16-20-35)55(47-13-9-7-11-41(47)42-12-8-10-14-48(42)55)34-17-21-36(22-18-34)69-31-38(32-71-50(57)6-2)72-54(63)44-26-24-39(27-45(44)52(60)61)73(64,65)40-23-25-43(51(58)59)46(28-40)53(62)67-4/h5-28,37-38H,1-2,29-32H2,3-4H3,(H,58,59)(H,60,61)
InChIKeyFGRXRONJMHKXFF-UHFFFAOYSA-N
XLogP7.52
TPSA241.63 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.02
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid (CID 164732241) is 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid is C=CC(=O)OCC(COc1ccc(C2(c3ccc(OCC(COC(=O)C=C)OC(=O)c4ccc(S(=O)(=O)c5ccc(C(=O)O)c(C(=O)OC)c5)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1)OC.
What is the InChIKey of 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid?
The InChIKey is FGRXRONJMHKXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46O17S/c1-5-49(56)70-30-37(66-3)29-68-35-19-15-33(16-20-35)55(47-13-9-7-11-41(47)42-12-8-10-14-48(42)55)34-17-21-36(22-18-34)69-31-38(32-71-50(57)6-2)72-54(63)44-26-24-39(27-45(44)52(60)61)73(64,65)40-23-25-43(51(58)59)46(28-40)53(62)67-4/h5-28,37-38H,1-2,29-32H2,3-4H3,(H,58,59)(H,60,61).
What are the key properties of 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid?
4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid has a molecular weight of 1011.02 g/mol, XLogP of 7.52, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[1-[4-[9-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]sulfonyl-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 164732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).