N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

C33H35NO4 — CID 163610666

IUPACN-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(CC2=CCCc3ccccc32)[C@H](C)O)c1
InChIInChI=1S/C33H35NO4/c1-22(2)38-32-19-17-24(16-18-26-11-6-8-15-31(26)37-4)20-29(32)33(36)34-30(23(3)35)21-27-13-9-12-25-10-5-7-14-28(25)27/h5-8,10-11,13-15,17,19-20,22-23,30,35H,9,12,21H2,1-4H3,(H,34,36)/t23-,30?/m0/s1
InChIKeyHFQBVUUFDRMTMW-IHOKFDBFSA-N
MW509.65 g/mol
LogP5.78
Rot. Bonds8

About N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide

N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (PubChem CID 163610666) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
PubChem CID163610666
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC NameN-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(CC2=CCCc3ccccc32)[C@H](C)O)c1
InChIInChI=1S/C33H35NO4/c1-22(2)38-32-19-17-24(16-18-26-11-6-8-15-31(26)37-4)20-29(32)33(36)34-30(23(3)35)21-27-13-9-12-25-10-5-7-14-28(25)27/h5-8,10-11,13-15,17,19-20,22-23,30,35H,9,12,21H2,1-4H3,(H,34,36)/t23-,30?/m0/s1
InChIKeyHFQBVUUFDRMTMW-IHOKFDBFSA-N
XLogP5.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide (CID 163610666) is N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(CC2=CCCc3ccccc32)[C@H](C)O)c1.
What is the InChIKey of N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
The InChIKey is HFQBVUUFDRMTMW-IHOKFDBFSA-N. The full InChI is InChI=1S/C33H35NO4/c1-22(2)38-32-19-17-24(16-18-26-11-6-8-15-31(26)37-4)20-29(32)33(36)34-30(23(3)35)21-27-13-9-12-25-10-5-7-14-28(25)27/h5-8,10-11,13-15,17,19-20,22-23,30,35H,9,12,21H2,1-4H3,(H,34,36)/t23-,30?/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide?
N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide has a molecular weight of 509.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-dihydronaphthalen-1-yl)-3-hydroxybutan-2-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 163610666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).