ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C22H23NO4 — CID 155181465

IUPACethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23NO4/c1-3-27-21(24)13-5-15-4-11-19-17(14-15)8-12-20(19)23-22(25)16-6-9-18(26-2)10-7-16/h4-7,9-11,13-14,20H,3,8,12H2,1-2H3,(H,23,25)/b13-5+
InChIKeyYPVNTMMNZGWIBU-WLRTZDKTSA-N
MW365.43 g/mol
LogP3.69
Rot. Bonds6

About ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155181465) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID155181465
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23NO4/c1-3-27-21(24)13-5-15-4-11-19-17(14-15)8-12-20(19)23-22(25)16-6-9-18(26-2)10-7-16/h4-7,9-11,13-14,20H,3,8,12H2,1-2H3,(H,23,25)/b13-5+
InChIKeyYPVNTMMNZGWIBU-WLRTZDKTSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155181465) is ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is YPVNTMMNZGWIBU-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-27-21(24)13-5-15-4-11-19-17(14-15)8-12-20(19)23-22(25)16-6-9-18(26-2)10-7-16/h4-7,9-11,13-14,20H,3,8,12H2,1-2H3,(H,23,25)/b13-5+.
What are the key properties of ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155181465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).