(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

C21H18O4 — CID 42232065

IUPAC(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCc1cccc2ccccc12
InChIInChI=1S/C21H18O4/c1-24-19-11-9-15(10-12-21(22)23)13-20(19)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3,(H,22,23)/b12-10+
InChIKeyZMQAKGKIGWTOTA-ZRDIBKRKSA-N
MW334.37 g/mol
LogP4.53
Rot. Bonds6

About (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 42232065) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID42232065
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCc1cccc2ccccc12
InChIInChI=1S/C21H18O4/c1-24-19-11-9-15(10-12-21(22)23)13-20(19)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3,(H,22,23)/b12-10+
InChIKeyZMQAKGKIGWTOTA-ZRDIBKRKSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 91685378
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
CID 91685377

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (CID 42232065) is (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1OCc1cccc2ccccc12.
What is the InChIKey of (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZMQAKGKIGWTOTA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-19-11-9-15(10-12-21(22)23)13-20(19)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3,(H,22,23)/b12-10+.
What are the key properties of (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 334.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 42232065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).