prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate

C23H17IO3 — CID 91684919

IUPACprop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C23H17IO3/c1-2-14-26-23(25)13-11-17-10-12-22(21(24)15-17)27-16-19-8-5-7-18-6-3-4-9-20(18)19/h1,3-13,15H,14,16H2/b13-11+
InChIKeyQQVTYZFWHFAJOG-ACCUITESSA-N
MW468.29 g/mol
LogP5.21
Rot. Bonds6

About prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate

prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 91684919) has the molecular formula C23H17IO3 and a molecular weight of 468.29 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
PubChem CID91684919
Molecular FormulaC23H17IO3
Molecular Weight468.29 g/mol
Exact Mass468.02
IUPAC Nameprop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C23H17IO3/c1-2-14-26-23(25)13-11-17-10-12-22(21(24)15-17)27-16-19-8-5-7-18-6-3-4-9-20(18)19/h1,3-13,15H,14,16H2/b13-11+
InChIKeyQQVTYZFWHFAJOG-ACCUITESSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
prop-2-ynyl (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684679
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
prop-2-enyl (E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684592
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
N-[(E)-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375610
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
CID 132608597
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate (CID 91684919) is prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate is C#CCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1.
What is the InChIKey of prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is QQVTYZFWHFAJOG-ACCUITESSA-N. The full InChI is InChI=1S/C23H17IO3/c1-2-14-26-23(25)13-11-17-10-12-22(21(24)15-17)27-16-19-8-5-7-18-6-3-4-9-20(18)19/h1,3-13,15H,14,16H2/b13-11+.
What are the key properties of prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 468.29 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91684919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).