(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C42H41ClN2O8 — CID 6669419

IUPAC(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@H]1CCOCCOCCO
InChIInChI=1S/C42H41ClN2O8/c1-3-52-42-33(15-17-50-19-20-51-18-16-46)35(31-10-6-9-30-29-8-5-4-7-26(29)22-34(30)31)24-38(53-42)39(47)44-28-12-14-37(25(2)21-28)45-40(48)32-13-11-27(43)23-36(32)41(45)49/h4-14,21,23-24,33,35,42,46H,3,15-20,22H2,1-2H3,(H,44,47)/t33-,35+,42+/m1/s1
InChIKeyJRYYIHNMCWNOOQ-RBOWOOJRSA-N
MW737.25 g/mol
LogP7.05
Rot. Bonds14

About (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669419) has the molecular formula C42H41ClN2O8 and a molecular weight of 737.25 g/mol. Its IUPAC name is (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669419
Molecular FormulaC42H41ClN2O8
Molecular Weight737.25 g/mol
Exact Mass736.26
IUPAC Name(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@H]1CCOCCOCCO
InChIInChI=1S/C42H41ClN2O8/c1-3-52-42-33(15-17-50-19-20-51-18-16-46)35(31-10-6-9-30-29-8-5-4-7-26(29)22-34(30)31)24-38(53-42)39(47)44-28-12-14-37(25(2)21-28)45-40(48)32-13-11-27(43)23-36(32)41(45)49/h4-14,21,23-24,33,35,42,46H,3,15-20,22H2,1-2H3,(H,44,47)/t33-,35+,42+/m1/s1
InChIKeyJRYYIHNMCWNOOQ-RBOWOOJRSA-N
XLogP7.05
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.25
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669419) is (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)Nc2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)=C[C@@H](c2cccc3c2Cc2ccccc2-3)[C@H]1CCOCCOCCO.
What is the InChIKey of (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JRYYIHNMCWNOOQ-RBOWOOJRSA-N. The full InChI is InChI=1S/C42H41ClN2O8/c1-3-52-42-33(15-17-50-19-20-51-18-16-46)35(31-10-6-9-30-29-8-5-4-7-26(29)22-34(30)31)24-38(53-42)39(47)44-28-12-14-37(25(2)21-28)45-40(48)32-13-11-27(43)23-36(32)41(45)49/h4-14,21,23-24,33,35,42,46H,3,15-20,22H2,1-2H3,(H,44,47)/t33-,35+,42+/m1/s1.
What are the key properties of (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 737.25 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-ethoxy-4-(9H-fluoren-1-yl)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).