ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate

C23H23NO3 — CID 139069098

IUPACethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C23H23NO3/c1-3-27-21(26)15-16(2)24-23(18-10-5-4-6-11-18)22-19-12-8-7-9-17(19)13-14-20(22)25/h4-15,23-25H,3H2,1-2H3/b16-15-/t23-/m0/s1
InChIKeyRGHXOJAVLBUSFH-VJVQGEDVSA-N
MW361.44 g/mol
LogP4.69
Rot. Bonds6

About ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate

ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate (PubChem CID 139069098) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate
PubChem CID139069098
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C23H23NO3/c1-3-27-21(26)15-16(2)24-23(18-10-5-4-6-11-18)22-19-12-8-7-9-17(19)13-14-20(22)25/h4-15,23-25H,3H2,1-2H3/b16-15-/t23-/m0/s1
InChIKeyRGHXOJAVLBUSFH-VJVQGEDVSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate (CID 139069098) is ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate is CCOC(=O)/C=C(/C)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate?
The InChIKey is RGHXOJAVLBUSFH-VJVQGEDVSA-N. The full InChI is InChI=1S/C23H23NO3/c1-3-27-21(26)15-16(2)24-23(18-10-5-4-6-11-18)22-19-12-8-7-9-17(19)13-14-20(22)25/h4-15,23-25H,3H2,1-2H3/b16-15-/t23-/m0/s1.
What are the key properties of ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate?
ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]amino]but-2-enoate is sourced from PubChem (CID 139069098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).