(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C30H31NO5 — CID 59686752

IUPAC(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)Nc2ccccc2O)=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C1CCCO
InChIInChI=1S/C30H31NO5/c1-2-35-30-24(10-7-15-32)25(18-28(36-30)29(34)31-26-11-5-6-12-27(26)33)20-13-14-23-21(17-20)16-19-8-3-4-9-22(19)23/h3-6,8-9,11-14,17-18,24-25,30,32-33H,2,7,10,15-16H2,1H3,(H,31,34)/t24?,25-,30?/m1/s1
InChIKeyDTCBOJCCJUSNLH-KNTVRJRKSA-N
MW485.58 g/mol
LogP5.35
Rot. Bonds8

About (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 59686752) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID59686752
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCOC1OC(C(=O)Nc2ccccc2O)=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C1CCCO
InChIInChI=1S/C30H31NO5/c1-2-35-30-24(10-7-15-32)25(18-28(36-30)29(34)31-26-11-5-6-12-27(26)33)20-13-14-23-21(17-20)16-19-8-3-4-9-22(19)23/h3-6,8-9,11-14,17-18,24-25,30,32-33H,2,7,10,15-16H2,1H3,(H,31,34)/t24?,25-,30?/m1/s1
InChIKeyDTCBOJCCJUSNLH-KNTVRJRKSA-N
XLogP5.35
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 59686752) is (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCOC1OC(C(=O)Nc2ccccc2O)=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C1CCCO.
What is the InChIKey of (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DTCBOJCCJUSNLH-KNTVRJRKSA-N. The full InChI is InChI=1S/C30H31NO5/c1-2-35-30-24(10-7-15-32)25(18-28(36-30)29(34)31-26-11-5-6-12-27(26)33)20-13-14-23-21(17-20)16-19-8-3-4-9-22(19)23/h3-6,8-9,11-14,17-18,24-25,30,32-33H,2,7,10,15-16H2,1H3,(H,31,34)/t24?,25-,30?/m1/s1.
What are the key properties of (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethoxy-4-(9H-fluoren-2-yl)-N-(2-hydroxyphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 59686752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).