(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid

C21H21NO5 — CID 169472537

IUPAC(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CCNC(=O)OCc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C21H21NO5/c1-26-19-11-9-16(14-18(19)10-12-20(23)24)8-5-13-22-21(25)27-15-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3,(H,22,25)(H,23,24)/b8-5?,12-10+
InChIKeyDJYNJXKYONSSDJ-RTLOPMQFSA-N
MW367.40 g/mol
LogP3.73
Rot. Bonds8

About (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 169472537) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID169472537
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CCNC(=O)OCc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C21H21NO5/c1-26-19-11-9-16(14-18(19)10-12-20(23)24)8-5-13-22-21(25)27-15-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3,(H,22,25)(H,23,24)/b8-5?,12-10+
InChIKeyDJYNJXKYONSSDJ-RTLOPMQFSA-N
XLogP3.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472191
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]carbamate
CID 169471883
benzyl N-[3-[4-(2-methoxyphenyl)phenyl]prop-2-enyl]carbamate
CID 169472783
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169472900
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid (CID 169472537) is (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid is COc1ccc(C=CCNC(=O)OCc2ccccc2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is DJYNJXKYONSSDJ-RTLOPMQFSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-19-11-9-16(14-18(19)10-12-20(23)24)8-5-13-22-21(25)27-15-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3,(H,22,25)(H,23,24)/b8-5?,12-10+.
What are the key properties of (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).