N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide

C29H31NO4 — CID 91552945

IUPACN-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
SMILESCOc1cc(CCNC(=O)C(C=O)c2ccc3c(c2)CCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C29H31NO4/c1-33-28-17-21(11-14-27(28)34-20-22-7-3-2-4-8-22)15-16-30-29(32)26(19-31)25-13-12-23-9-5-6-10-24(23)18-25/h2-4,7-8,11-14,17-19,26H,5-6,9-10,15-16,20H2,1H3,(H,30,32)
InChIKeyCETQTGMQKUUNPL-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.79
Rot. Bonds10

About N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide

N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide (PubChem CID 91552945) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
PubChem CID91552945
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC NameN-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
SMILESCOc1cc(CCNC(=O)C(C=O)c2ccc3c(c2)CCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C29H31NO4/c1-33-28-17-21(11-14-27(28)34-20-22-7-3-2-4-8-22)15-16-30-29(32)26(19-31)25-13-12-23-9-5-6-10-24(23)18-25/h2-4,7-8,11-14,17-19,26H,5-6,9-10,15-16,20H2,1H3,(H,30,32)
InChIKeyCETQTGMQKUUNPL-UHFFFAOYSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
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CID 9011514
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CID 11122675
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
(2S)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylmethoxypropanamide
CID 87258737
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide?
The IUPAC name of N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide (CID 91552945) is N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide.
What is the SMILES notation for N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide?
The canonical SMILES for N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide is COc1cc(CCNC(=O)C(C=O)c2ccc3c(c2)CCCC3)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide?
The InChIKey is CETQTGMQKUUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-33-28-17-21(11-14-27(28)34-20-22-7-3-2-4-8-22)15-16-30-29(32)26(19-31)25-13-12-23-9-5-6-10-24(23)18-25/h2-4,7-8,11-14,17-19,26H,5-6,9-10,15-16,20H2,1H3,(H,30,32).
What are the key properties of N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide?
N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide is sourced from PubChem (CID 91552945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).