ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate

C25H25NO3 — CID 173103144

IUPACethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCCc1ccccc1)=C(O)c1cccc2ccccc12
InChIInChI=1S/C25H25NO3/c1-2-29-25(28)23(18-26-17-9-12-19-10-4-3-5-11-19)24(27)22-16-8-14-20-13-6-7-15-21(20)22/h3-8,10-11,13-16,18,27H,2,9,12,17H2,1H3/b24-23?,26-18+
InChIKeyAQJZFXXKABSGRS-PITPDUCPSA-N
MW387.48 g/mol
LogP5.38
Rot. Bonds8

About ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate

ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate (PubChem CID 173103144) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
PubChem CID173103144
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Nameethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCCc1ccccc1)=C(O)c1cccc2ccccc12
InChIInChI=1S/C25H25NO3/c1-2-29-25(28)23(18-26-17-9-12-19-10-4-3-5-11-19)24(27)22-16-8-14-20-13-6-7-15-21(20)22/h3-8,10-11,13-16,18,27H,2,9,12,17H2,1H3/b24-23?,26-18+
InChIKeyAQJZFXXKABSGRS-PITPDUCPSA-N
XLogP5.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-3-(2-nitrophenyl)-2-(4-phenylbutyliminomethyl)prop-2-enoate
CID 135468704
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
CID 135580735
ethyl 2-amino-3,3-dinaphthalen-1-ylprop-2-enoate
CID 175236588
ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
CID 162045658
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
butylbenzene;ethyl carbamate
CID 175305774
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate (CID 173103144) is ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate is CCOC(=O)C(/C=N/CCCc1ccccc1)=C(O)c1cccc2ccccc12.
What is the InChIKey of ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate?
The InChIKey is AQJZFXXKABSGRS-PITPDUCPSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-29-25(28)23(18-26-17-9-12-19-10-4-3-5-11-19)24(27)22-16-8-14-20-13-6-7-15-21(20)22/h3-8,10-11,13-16,18,27H,2,9,12,17H2,1H3/b24-23?,26-18+.
What are the key properties of ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate?
ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate has a molecular weight of 387.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-naphthalen-1-yl-2-(3-phenylpropyliminomethyl)prop-2-enoate is sourced from PubChem (CID 173103144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).