N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide

C30H32FNO2 — CID 70149506

IUPACN,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc([C@@H]2c3ccc(OC)cc3CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2/c1-4-32(5-2)29(33)19-8-21-6-9-23(10-7-21)30-27(22-11-14-25(31)15-12-22)17-13-24-20-26(34-3)16-18-28(24)30/h6-12,14-16,18-20,27,30H,4-5,13,17H2,1-3H3/t27-,30+/m1/s1
InChIKeyYGRCUGKASXVUEG-OFSOJUDTSA-N
MW457.59 g/mol
LogP6.58
Rot. Bonds7

About N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide

N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide (PubChem CID 70149506) has the molecular formula C30H32FNO2 and a molecular weight of 457.59 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide
PubChem CID70149506
Molecular FormulaC30H32FNO2
Molecular Weight457.59 g/mol
Exact Mass457.24
IUPAC NameN,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc([C@@H]2c3ccc(OC)cc3CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO2/c1-4-32(5-2)29(33)19-8-21-6-9-23(10-7-21)30-27(22-11-14-25(31)15-12-22)17-13-24-20-26(34-3)16-18-28(24)30/h6-12,14-16,18-20,27,30H,4-5,13,17H2,1-3H3/t27-,30+/m1/s1
InChIKeyYGRCUGKASXVUEG-OFSOJUDTSA-N
XLogP6.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide (CID 70149506) is N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide is CCN(CC)C(=O)C=Cc1ccc([C@@H]2c3ccc(OC)cc3CC[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide?
The InChIKey is YGRCUGKASXVUEG-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H32FNO2/c1-4-32(5-2)29(33)19-8-21-6-9-23(10-7-21)30-27(22-11-14-25(31)15-12-22)17-13-24-20-26(34-3)16-18-28(24)30/h6-12,14-16,18-20,27,30H,4-5,13,17H2,1-3H3/t27-,30+/m1/s1.
What are the key properties of N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide?
N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide has a molecular weight of 457.59 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 70149506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).