prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

C33H35NO8S — CID 4624525

IUPACprop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2cccc3c2Cc2ccccc2-3)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C33H35NO8S/c1-3-18-41-33(36)31-21-24(28-9-6-10-29-27-8-5-4-7-23(27)20-30(28)29)22-32(42-31)40-19-16-34(15-17-35)43(37,38)26-13-11-25(39-2)12-14-26/h3-14,21,24,32,35H,1,15-20,22H2,2H3
InChIKeyIZESJVTXGBLXTH-UHFFFAOYSA-N
MW605.71 g/mol
LogP4.41
Rot. Bonds13

About prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 4624525) has the molecular formula C33H35NO8S and a molecular weight of 605.71 g/mol. Its IUPAC name is prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID4624525
Molecular FormulaC33H35NO8S
Molecular Weight605.71 g/mol
Exact Mass605.21
IUPAC Nameprop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2cccc3c2Cc2ccccc2-3)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C33H35NO8S/c1-3-18-41-33(36)31-21-24(28-9-6-10-29-27-8-5-4-7-23(27)20-30(28)29)22-32(42-31)40-19-16-34(15-17-35)43(37,38)26-13-11-25(39-2)12-14-26/h3-14,21,24,32,35H,1,15-20,22H2,2H3
InChIKeyIZESJVTXGBLXTH-UHFFFAOYSA-N
XLogP4.41
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (CID 4624525) is prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=CC(c2cccc3c2Cc2ccccc2-3)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.
What is the InChIKey of prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IZESJVTXGBLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO8S/c1-3-18-41-33(36)31-21-24(28-9-6-10-29-27-8-5-4-7-23(27)20-30(28)29)22-32(42-31)40-19-16-34(15-17-35)43(37,38)26-13-11-25(39-2)12-14-26/h3-14,21,24,32,35H,1,15-20,22H2,2H3.
What are the key properties of prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 605.71 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 4624525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).