ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate

C28H29NO5 — CID 165341174

IUPACethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NC(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C28H29NO5/c1-4-34-28(31)26(20-13-15-24(32-2)25(17-20)33-3)19-12-14-21(16-19)29-27(30)23-11-7-9-18-8-5-6-10-22(18)23/h5-15,17,19,21,26H,4,16H2,1-3H3,(H,29,30)
InChIKeyUFEGJRWSFUMFCS-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.88
Rot. Bonds8

About ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate

ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate (PubChem CID 165341174) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
PubChem CID165341174
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nameethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NC(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C28H29NO5/c1-4-34-28(31)26(20-13-15-24(32-2)25(17-20)33-3)19-12-14-21(16-19)29-27(30)23-11-7-9-18-8-5-6-10-22(18)23/h5-15,17,19,21,26H,4,16H2,1-3H3,(H,29,30)
InChIKeyUFEGJRWSFUMFCS-UHFFFAOYSA-N
XLogP4.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
CID 46102503
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92767350
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate (CID 165341174) is ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1ccc(OC)c(OC)c1)C1C=CC(NC(=O)c2cccc3ccccc23)C1.
What is the InChIKey of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate?
The InChIKey is UFEGJRWSFUMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-34-28(31)26(20-13-15-24(32-2)25(17-20)33-3)19-12-14-21(16-19)29-27(30)23-11-7-9-18-8-5-6-10-22(18)23/h5-15,17,19,21,26H,4,16H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate?
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate has a molecular weight of 459.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 165341174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).